CID 507521

L-cysteinamide, n-(cyclohexylcarbonyl)-l-a-glutamyl-l-leucyl-n1-[2-(2-chlorophenyl)ethyl]-

Structural Information

Molecular Formula
C29H43ClN4O6S
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)C2CCCCC2
InChI
InChI=1S/C29H43ClN4O6S/c1-18(2)16-23(29(40)34-24(17-41)27(38)31-15-14-19-8-6-7-11-21(19)30)33-28(39)22(12-13-25(35)36)32-26(37)20-9-4-3-5-10-20/h6-8,11,18,20,22-24,41H,3-5,9-10,12-17H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)(H,34,40)(H,35,36)/t22-,23-,24-/m0/s1
InChIKey
UHRLVINKTHEBFU-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]-4-(cyclohexanecarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.25916 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.26644 240.9
[M+Na]+ 633.24838 233.4
[M-H]- 609.25188 242.0
[M+NH4]+ 628.29298 240.9
[M+K]+ 649.22232 231.5
[M+H-H2O]+ 593.25642 233.0
[M+HCOO]- 655.25736 242.5
[M+CH3COO]- 669.27301 267.8
[M+Na-2H]- 631.23383 230.9
[M]+ 610.25861 241.2
[M]- 610.25971 241.2
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.