CID 155802340

[seco-1/2]mc-hilr

Structural Information

Molecular Formula
C50H78N10O13
SMILES
CC[C@H](C)C[C@@H](C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(=C/[C@H](C)[C@H](CC1=CC=CC=C1)OC)/C)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)O)C(=O)O)C(=O)O)N
InChI
InChI=1S/C50H78N10O13/c1-11-27(2)25-35(51)45(65)59-41(49(71)72)31(6)43(63)57-37(18-15-23-54-50(52)53)46(66)56-36(20-19-28(3)24-29(4)39(73-10)26-34-16-13-12-14-17-34)30(5)42(62)58-38(48(69)70)21-22-40(61)60(9)33(8)44(64)55-32(7)47(67)68/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26,51H2,1-7,9-10H3,(H,55,64)(H,56,66)(H,57,63)(H,58,62)(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H4,52,53,54)/b20-19+,28-24+/t27-,29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1
InChIKey
TWKTYHOANJLEMM-RZMACXILSA-N
Compound name
(2R,3S)-2-[[(2S,4S)-2-amino-4-methylhexanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1026.575 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.5823 322.5
[M+Na]+ 1049.5642 313.5
[M-H]- 1025.5677 332.2
[M+NH4]+ 1044.6088 323.6
[M+K]+ 1065.5382 310.1
[M+H-H2O]+ 1009.5723 296.9
[M+HCOO]- 1071.5732 322.5
[M+CH3COO]- 1085.5889 323.6
[M+Na-2H]- 1047.5497 367.8
[M]+ 1026.5745 361.0
[M]- 1026.5755 361.0
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.