CID 176457231

(4z,6e)-n-[2-[[(2s,3r)-1-[[(2s,3r)-3-amino-1-[[(2s,3s,4r)-5-amino-1-[[(9s,15r,18r,19r,24s)-24-chloro-6-[(1r)-1-hydroxyethyl]-15-(methoxymethyl)-3-[(r)-methoxy-[4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]amino]-3,4-dimethyl-1-oxohex-5-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienamide

Structural Information

Molecular Formula
C73H116ClN13O24
SMILES
CCC(C)/C=C(\C)/C=C\C(C(C)(C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=C)N)C(=O)N[C@@H]1[C@H](OC(=O)C2C[C@H](CCN2C(=O)C(NC(=O)C(N(C(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC)Cl)C(C)C)O)O
InChI
InChI=1S/C73H116ClN13O24/c1-18-33(4)27-34(5)19-24-48(90)73(14,106)72(105)78-30-50(92)81-53(40(11)88)65(99)83-52(38(9)76)64(98)82-51(36(7)35(6)37(8)75)63(97)84-54-60(32(2)3)111-70(104)47-28-44(74)25-26-87(47)69(103)55(61(108-17)43-20-22-45(23-21-43)110-71-59(95)58(94)57(93)42(13)109-71)85-67(101)56(41(12)89)86(15)68(102)39(10)79-49(91)29-77-62(96)46(31-107-16)80-66(54)100/h19-24,27,32-33,35-36,38-42,44,46-48,51-61,71,88-90,93-95,106H,8,18,25-26,28-31,75-76H2,1-7,9-17H3,(H,77,96)(H,78,105)(H,79,91)(H,80,100)(H,81,92)(H,82,98)(H,83,99)(H,84,97)(H,85,101)/b24-19-,34-27+/t33?,35-,36+,38-,39+,40-,41-,42+,44+,46-,47?,48?,51+,52+,53+,54-,55?,56?,57+,58-,59-,60-,61-,71+,73?/m1/s1
InChIKey
YTGMFGHVENLAQF-QENUHSBOSA-N
Compound name
(4Z,6E)-N-[2-[[(2S,3R)-1-[[(2S,3R)-3-amino-1-[[(2S,3S,4R)-5-amino-1-[[(9S,15R,18R,19R,24S)-24-chloro-6-[(1R)-1-hydroxyethyl]-15-(methoxymethyl)-3-[(R)-methoxy-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]amino]-3,4-dimethyl-1-oxohex-5-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1593.7944 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1594.8017 369.2
[M+Na]+ 1616.7836 359.1
[M-H]- 1592.7871 372.6
[M+NH4]+ 1611.8282 364.7
[M+K]+ 1632.7576 346.1
[M+H-H2O]+ 1576.7917 337.9
[M+HCOO]- 1638.7926 362.7
[M+CH3COO]- 1652.8083 362.6
[M+Na-2H]- 1614.7691 401.8
[M]+ 1593.7939 366.4
[M]- 1593.7949 366.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.