CID 507453

(4s)-5-[[(1s)-1-[[(1r)-2-[2-[4-(carboxymethyl)phenyl]ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C29H44N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H44N4O9S/c1-17(2)13-22(31-27(39)21(9-10-24(34)35)33-29(41)42-15-18(3)4)28(40)32-23(16-43)26(38)30-12-11-19-5-7-20(8-6-19)14-25(36)37/h5-8,17-18,21-23,43H,9-16H2,1-4H3,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,35)(H,36,37)/t21-,22-,23-/m0/s1
InChIKey
IGYJCHNUVSYKMV-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-(carboxymethyl)phenyl]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2829 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.29018 242.1
[M+Na]+ 647.27212 254.4
[M-H]- 623.27562 252.7
[M+NH4]+ 642.31672 253.6
[M+K]+ 663.24606 249.7
[M+H-H2O]+ 607.28016 243.8
[M+HCOO]- 669.28110 225.6
[M+CH3COO]- 683.29675 271.8
[M+Na-2H]- 645.25757 232.3
[M]+ 624.28235 234.0
[M]- 624.28345 234.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.