CID 507602

4-[2-[[(2r)-2-[[(2s,4s)-1-[(2s)-5-hydroxy-2-(isobutoxycarbonylamino)-5-oxo-pentanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C33H42N4O9S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C33H42N4O9S/c1-20(2)18-46-33(45)36-25(12-13-28(38)39)31(42)37-17-24(22-6-4-3-5-7-22)16-27(37)30(41)35-26(19-47)29(40)34-15-14-21-8-10-23(11-9-21)32(43)44/h3-11,20,24-27,47H,12-19H2,1-2H3,(H,34,40)(H,35,41)(H,36,45)(H,38,39)(H,43,44)/t24-,25+,26+,27+/m1/s1
InChIKey
SRFILEADBYYNLB-WKAQUBQDSA-N
Compound name
4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.2673 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.27458 253.5
[M+Na]+ 693.25652 246.0
[M-H]- 669.26002 256.3
[M+NH4]+ 688.30112 249.6
[M+K]+ 709.23046 246.7
[M+H-H2O]+ 653.26456 244.1
[M+HCOO]- 715.26550 258.3
[M+CH3COO]- 729.28115 274.8
[M+Na-2H]- 691.24197 243.0
[M]+ 670.26675 255.6
[M]- 670.26785 255.6
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.