CID 507610

3-chloro-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
C33H41ClN4O9S
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=C(C=C(C=C2)C(=O)O)Cl)C3=CC=CC=C3
InChI
InChI=1S/C33H41ClN4O9S/c1-19(2)17-47-33(46)37-25(10-11-28(39)40)31(43)38-16-23(20-6-4-3-5-7-20)15-27(38)30(42)36-26(18-48)29(41)35-13-12-21-8-9-22(32(44)45)14-24(21)34/h3-9,14,19,23,25-27,48H,10-13,15-18H2,1-2H3,(H,35,41)(H,36,42)(H,37,46)(H,39,40)(H,44,45)/t23-,25+,26+,27+/m1/s1
InChIKey
MUICGFLEZGIUOP-BDGPUAICSA-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]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2283 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.23558 256.2
[M+Na]+ 727.21752 250.3
[M-H]- 703.22102 260.0
[M+NH4]+ 722.26212 252.5
[M+K]+ 743.19146 250.0
[M+H-H2O]+ 687.22556 248.6
[M+HCOO]- 749.22650 257.2
[M+CH3COO]- 763.24215 279.1
[M+Na-2H]- 725.20297 245.4
[M]+ 704.22775 261.7
[M]- 704.22885 261.7
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.