CID 507572

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

Structural Information

Molecular Formula
C28H37ClN4O7S2
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CS1)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C28H37ClN4O7S2/c1-17(2)15-40-28(39)33-21(9-10-24(34)35)26(37)31-22(14-19-7-5-13-42-19)27(38)32-23(16-41)25(36)30-12-11-18-6-3-4-8-20(18)29/h3-8,13,17,21-23,41H,9-12,14-16H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t21-,22-,23-/m0/s1
InChIKey
PFFOWIUFOJBAQK-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.1792 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.18648 246.6
[M+Na]+ 663.16842 240.8
[M-H]- 639.17192 248.7
[M+NH4]+ 658.21302 247.4
[M+K]+ 679.14236 238.0
[M+H-H2O]+ 623.17646 238.9
[M+HCOO]- 685.17740 247.7
[M+CH3COO]- 699.19305 267.2
[M+Na-2H]- 661.15387 239.1
[M]+ 640.17865 253.0
[M]- 640.17975 253.0
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.