CID 507516

(4s)-4-[[2-[2-(carboxymethyl)phenyl]acetyl]amino]-5-[[(1s)-1-[[(1r)-2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H40Cl2N4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)CC2=CC=CC=C2CC(=O)O
InChI
InChI=1S/C32H40Cl2N4O8S/c1-18(2)13-25(32(46)38-26(17-47)30(44)35-12-11-19-7-8-22(33)16-23(19)34)37-31(45)24(9-10-28(40)41)36-27(39)14-20-5-3-4-6-21(20)15-29(42)43/h3-8,16,18,24-26,47H,9-15,17H2,1-2H3,(H,35,44)(H,36,39)(H,37,45)(H,38,46)(H,40,41)(H,42,43)/t24-,25-,26-/m0/s1
InChIKey
PTFTWSPBUCCGKK-GSDHBNRESA-N
Compound name
(4S)-4-[[2-[2-(carboxymethyl)phenyl]acetyl]amino]-5-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

710.1944 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.20168 254.0
[M+Na]+ 733.18362 248.8
[M-H]- 709.18712 255.4
[M+NH4]+ 728.22822 255.2
[M+K]+ 749.15756 247.1
[M+H-H2O]+ 693.19166 247.7
[M+HCOO]- 755.19260 235.6
[M+CH3COO]- 769.20825 282.5
[M+Na-2H]- 731.16907 243.9
[M]+ 710.19385 261.7
[M]- 710.19495 261.7
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