CID 507581

(4s)-5-[[(1s)-4-benzyloxy-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-oxo-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H43ClN4O9S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C33H43ClN4O9S/c1-21(2)18-47-33(45)38-26(12-14-28(39)40)32(44)36-25(13-15-29(41)46-19-22-8-4-3-5-9-22)31(43)37-27(20-48)30(42)35-17-16-23-10-6-7-11-24(23)34/h3-11,21,25-27,48H,12-20H2,1-2H3,(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,40)/t25-,26-,27-/m0/s1
InChIKey
DXLXZJKRAITZOG-QKDODKLFSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.24396 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.25124 260.8
[M+Na]+ 729.23318 253.1
[M-H]- 705.23668 259.9
[M+NH4]+ 724.27778 262.6
[M+K]+ 745.20712 253.2
[M+H-H2O]+ 689.24122 251.4
[M+HCOO]- 751.24216 241.5
[M+CH3COO]- 765.25781 282.3
[M+Na-2H]- 727.21863 252.0
[M]+ 706.24341 244.6
[M]- 706.24451 244.6
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.