CID 507578

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

Structural Information

Molecular Formula
C29H37ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)NC(C1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C29H37ClN4O7S/c1-18(2)16-41-29(40)33-22(12-13-24(35)36)27(38)34-25(20-9-4-3-5-10-20)28(39)32-23(17-42)26(37)31-15-14-19-8-6-7-11-21(19)30/h3-11,18,22-23,25,42H,12-17H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)(H,35,36)/t22-,23-,25?/m0/s1
InChIKey
UHAJIJNSMVEFDQ-REQUTJCGSA-N
Compound name
(4S)-5-[[2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.20715 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.21443 243.2
[M+Na]+ 643.19637 238.0
[M-H]- 619.19987 245.7
[M+NH4]+ 638.24097 242.8
[M+K]+ 659.17031 236.5
[M+H-H2O]+ 603.20441 234.4
[M+HCOO]- 665.20535 249.2
[M+CH3COO]- 679.22100 267.9
[M+Na-2H]- 641.18182 235.7
[M]+ 620.20660 248.6
[M]- 620.20770 248.6
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.