CID 507510

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

Structural Information

Molecular Formula
C32H41ClN4O6S
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)C2C[C@H]2C3=CC=CC=C3
InChI
InChI=1S/C32H41ClN4O6S/c1-19(2)16-26(32(43)37-27(18-44)30(41)34-15-14-21-10-6-7-11-24(21)33)36-31(42)25(12-13-28(38)39)35-29(40)23-17-22(23)20-8-4-3-5-9-20/h3-11,19,22-23,25-27,44H,12-18H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)(H,37,43)(H,38,39)/t22-,23?,25-,26-,27-/m0/s1
InChIKey
RRESFTONIFGFPL-BOWAHEBCSA-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-[[(2R)-2-phenylcyclopropanecarbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.2435 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.25078 228.6
[M+Na]+ 667.23272 224.9
[M-H]- 643.23622 234.2
[M+NH4]+ 662.27732 223.8
[M+K]+ 683.20666 220.6
[M+H-H2O]+ 627.24076 221.7
[M+HCOO]- 689.24170 235.1
[M+CH3COO]- 703.25735 273.7
[M+Na-2H]- 665.21817 221.8
[M]+ 644.24295 236.0
[M]- 644.24405 236.0
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.