CID 507584

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]-methyl-amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H43ClN4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)N(C)C(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H43ClN4O7S/c1-17(2)14-23(33(5)27(38)21(10-11-24(34)35)32-28(39)40-15-18(3)4)26(37)31-22(16-41)25(36)30-13-12-19-8-6-7-9-20(19)29/h6-9,17-18,21-23,41H,10-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,39)(H,34,35)/t21-,22-,23-/m0/s1
InChIKey
SLVBWUPQKPJVNC-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2541 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.26138 242.7
[M+Na]+ 637.24332 258.2
[M-H]- 613.24682 253.7
[M+NH4]+ 632.28792 257.8
[M+K]+ 653.21726 253.9
[M+H-H2O]+ 597.25136 238.1
[M+HCOO]- 659.25230 229.8
[M+CH3COO]- 673.26795 272.0
[M+Na-2H]- 635.22877 235.2
[M]+ 614.25355 238.7
[M]- 614.25465 238.7
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.