CID 507540

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

Structural Information

Molecular Formula
C29H38ClN5O6S
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)NC2=CC=CC=C2
InChI
InChI=1S/C29H38ClN5O6S/c1-18(2)16-23(28(40)34-24(17-42)26(38)31-15-14-19-8-6-7-11-21(19)30)33-27(39)22(12-13-25(36)37)35-29(41)32-20-9-4-3-5-10-20/h3-11,18,22-24,42H,12-17H2,1-2H3,(H,31,38)(H,33,39)(H,34,40)(H,36,37)(H2,32,35,41)/t22-,23-,24-/m0/s1
InChIKey
UJJUSGVOKQJAQF-HJOGWXRNSA-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]-5-oxo-4-(phenylcarbamoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

619.22314 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.23042 244.3
[M+Na]+ 642.21236 238.5
[M-H]- 618.21586 246.7
[M+NH4]+ 637.25696 243.7
[M+K]+ 658.18630 236.6
[M+H-H2O]+ 602.22040 235.2
[M+HCOO]- 664.22134 251.0
[M+CH3COO]- 678.23699 271.1
[M+Na-2H]- 640.19781 237.2
[M]+ 619.22259 247.6
[M]- 619.22369 247.6
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

patents stripe