CID 176457290

(4z,6e)-n-[2-[[(2s,3r)-1-[[(2s,3r)-3-amino-1-[[(2s,3s,4r)-5-amino-1-[[(9s,15r,18r,19r)-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
C73H117N13O24
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)C2CCCCN2C(=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)C(C)C)O)O
InChI
InChI=1S/C73H117N13O24/c1-18-34(4)29-35(5)22-27-48(89)73(14,105)72(104)77-31-50(91)80-53(41(11)87)65(98)82-52(39(9)75)64(97)81-51(37(7)36(6)38(8)74)63(96)83-54-60(33(2)3)110-70(103)47-21-19-20-28-86(47)69(102)55(61(107-17)44-23-25-45(26-24-44)109-71-59(94)58(93)57(92)43(13)108-71)84-67(100)56(42(12)88)85(15)68(101)40(10)78-49(90)30-76-62(95)46(32-106-16)79-66(54)99/h22-27,29,33-34,36-37,39-43,46-48,51-61,71,87-89,92-94,105H,8,18-21,28,30-32,74-75H2,1-7,9-17H3,(H,76,95)(H,77,104)(H,78,90)(H,79,99)(H,80,91)(H,81,97)(H,82,98)(H,83,96)(H,84,100)/b27-22-,35-29+/t34?,36-,37+,39-,40+,41-,42-,43+,46-,47?,48?,51+,52+,53+,54-,55?,56?,57+,58-,59-,60-,61-,71+,73?/m1/s1
InChIKey
AGNBEPMNMLKPQH-QULPJTDNSA-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)-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

1559.8335 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1560.8408 378.8
[M+Na]+ 1582.8227 368.0
[M-H]- 1558.8262 381.7
[M+NH4]+ 1577.8673 373.8
[M+K]+ 1598.7967 355.2
[M+H-H2O]+ 1542.8308 346.5
[M+HCOO]- 1604.8317 371.6
[M+CH3COO]- 1618.8474 371.4
[M+Na-2H]- 1580.8082 409.9
[M]+ 1559.8330 375.9
[M]- 1559.8340 375.9
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.