CID 503493

2-[2-[[(2r)-2-[[(2s)-2-[[(2s)-5-hydroxy-2-(isobutoxycarbonylamino)-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C28H42N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H42N4O9S/c1-16(2)13-21(30-25(36)20(9-10-23(33)34)32-28(40)41-14-17(3)4)26(37)31-22(15-42)24(35)29-12-11-18-7-5-6-8-19(18)27(38)39/h5-8,16-17,20-22,42H,9-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,40)(H,33,34)(H,38,39)/t20-,21-,22-/m0/s1
InChIKey
CQVSAVCRPRFIPA-FKBYEOEOSA-N
Compound name
2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.2673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.27458 238.8
[M+Na]+ 633.25652 251.3
[M-H]- 609.26002 249.8
[M+NH4]+ 628.30112 250.4
[M+K]+ 649.23046 246.2
[M+H-H2O]+ 593.26456 240.6
[M+HCOO]- 655.26550 222.8
[M+CH3COO]- 669.28115 269.2
[M+Na-2H]- 631.24197 229.4
[M]+ 610.26675 230.7
[M]- 610.26785 230.7
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.