CID 507528

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

Structural Information

Molecular Formula
C27H40ClN5O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)N2CCOCC2
InChI
InChI=1S/C27H40ClN5O7S/c1-17(2)15-21(26(38)31-22(16-41)24(36)29-10-9-18-5-3-4-6-19(18)28)30-25(37)20(7-8-23(34)35)32-27(39)33-11-13-40-14-12-33/h3-6,17,20-22,41H,7-16H2,1-2H3,(H,29,36)(H,30,37)(H,31,38)(H,32,39)(H,34,35)/t20-,21-,22-/m0/s1
InChIKey
LICDRDIJWUPWDO-FKBYEOEOSA-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]amino]-4-(morpholine-4-carbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.2337 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.24098 240.5
[M+Na]+ 636.22292 233.7
[M-H]- 612.22642 241.8
[M+NH4]+ 631.26752 237.9
[M+K]+ 652.19686 233.6
[M+H-H2O]+ 596.23096 231.8
[M+HCOO]- 658.23190 241.1
[M+CH3COO]- 672.24755 267.0
[M+Na-2H]- 634.20837 232.7
[M]+ 613.23315 242.3
[M]- 613.23425 242.3
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.