CID 507575

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

Structural Information

Molecular Formula
C27H41ClN4O7S
SMILES
CCCC[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H41ClN4O7S/c1-4-5-10-20(30-26(37)21(11-12-23(33)34)32-27(38)39-15-17(2)3)25(36)31-22(16-40)24(35)29-14-13-18-8-6-7-9-19(18)28/h6-9,17,20-22,40H,4-5,10-16H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,32,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
FPPWPJLJGVBONK-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.23846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.24574 241.9
[M+Na]+ 623.22768 254.4
[M-H]- 599.23118 249.0
[M+NH4]+ 618.27228 250.6
[M+K]+ 639.20162 235.1
[M+H-H2O]+ 583.23572 233.7
[M+HCOO]- 645.23666 231.0
[M+CH3COO]- 659.25231 265.8
[M+Na-2H]- 621.21313 232.0
[M]+ 600.23791 234.8
[M]- 600.23901 234.8
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.