CID 507598

(4s)-5-[(2s,4s)-2-[[(1r)-2-[2-(2-bromophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-phenyl-pyrrolidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H41BrN4O7S
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=CC=C2Br)C3=CC=CC=C3
InChI
InChI=1S/C32H41BrN4O7S/c1-20(2)18-44-32(43)36-25(12-13-28(38)39)31(42)37-17-23(21-8-4-3-5-9-21)16-27(37)30(41)35-26(19-45)29(40)34-15-14-22-10-6-7-11-24(22)33/h3-11,20,23,25-27,45H,12-19H2,1-2H3,(H,34,40)(H,35,41)(H,36,43)(H,38,39)/t23-,25+,26+,27+/m1/s1
InChIKey
CJSPHPPNDGEMIY-BDGPUAICSA-N
Compound name
(4S)-5-[(2S,4S)-2-[[(2R)-1-[2-(2-bromophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.1879 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.19518 247.3
[M+Na]+ 727.17712 244.1
[M-H]- 703.18062 253.4
[M+NH4]+ 722.22172 247.5
[M+K]+ 743.15106 234.6
[M+H-H2O]+ 687.18516 242.5
[M+HCOO]- 749.18610 252.3
[M+CH3COO]- 763.20175 272.5
[M+Na-2H]- 725.16257 239.0
[M]+ 704.18735 266.7
[M]- 704.18845 266.7
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.