CID 507591

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

Structural Information

Molecular Formula
C26H37ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C26H37ClN4O7S/c1-16(2)14-38-26(37)30-19(9-10-22(32)33)25(36)31-13-5-8-21(31)24(35)29-20(15-39)23(34)28-12-11-17-6-3-4-7-18(17)27/h3-4,6-7,16,19-21,39H,5,8-15H2,1-2H3,(H,28,34)(H,29,35)(H,30,37)(H,32,33)/t19-,20-,21-/m0/s1
InChIKey
LPZHORHKOBKISU-ACRUOGEOSA-N
Compound name
(4S)-5-[(2S)-2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.20715 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.21443 235.1
[M+Na]+ 607.19637 231.3
[M-H]- 583.19987 237.2
[M+NH4]+ 602.24097 237.6
[M+K]+ 623.17031 229.6
[M+H-H2O]+ 567.20441 227.7
[M+HCOO]- 629.20535 238.8
[M+CH3COO]- 643.22100 257.6
[M+Na-2H]- 605.18182 225.2
[M]+ 584.20660 239.8
[M]- 584.20770 239.8
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.