CID 492365

Nh2-v-l-c-tic-nle-s-y-oh

Structural Information

Molecular Formula
C42H61N7O10S
SMILES
CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C42H61N7O10S/c1-6-7-12-29(36(52)47-32(21-50)38(54)46-31(42(58)59)18-25-13-15-28(51)16-14-25)44-39(55)34-19-26-10-8-9-11-27(26)20-49(34)41(57)33(22-60)48-37(53)30(17-23(2)3)45-40(56)35(43)24(4)5/h8-11,13-16,23-24,29-35,50-51,60H,6-7,12,17-22,43H2,1-5H3,(H,44,55)(H,45,56)(H,46,54)(H,47,52)(H,48,53)(H,58,59)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
RMDBVYIRQYPZFM-POFDKVPJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.42004 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.42732 285.6
[M+Na]+ 878.40926 285.9
[M-H]- 854.41276 290.6
[M+NH4]+ 873.45386 289.0
[M+K]+ 894.38320 278.4
[M+H-H2O]+ 838.41730 263.5
[M+HCOO]- 900.41824 289.1
[M+CH3COO]- 914.43389 291.5
[M+Na-2H]- 876.39471 322.0
[M]+ 855.41949 331.5
[M]- 855.42059 331.5
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.