CID 507502

2-[2-[[(1s)-1-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]phenyl]benzoic acid

Structural Information

Molecular Formula
C36H41ClN4O8S
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)C2=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C36H41ClN4O8S/c1-21(2)19-29(35(47)41-30(20-50)33(45)38-18-17-22-9-3-8-14-27(22)37)40-34(46)28(15-16-31(42)43)39-32(44)25-12-6-4-10-23(25)24-11-5-7-13-26(24)36(48)49/h3-14,21,28-30,50H,15-20H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)(H,41,47)(H,42,43)(H,48,49)/t28-,29-,30-/m0/s1
InChIKey
QVUJOFDUYCVEOC-DTXPUJKBSA-N
Compound name
2-[2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.23334 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.24062 262.6
[M+Na]+ 747.22256 255.7
[M-H]- 723.22606 266.5
[M+NH4]+ 742.26716 256.8
[M+K]+ 763.19650 255.0
[M+H-H2O]+ 707.23060 253.4
[M+HCOO]- 769.23154 265.5
[M+CH3COO]- 783.24719 287.4
[M+Na-2H]- 745.20801 253.8
[M]+ 724.23279 267.4
[M]- 724.23389 267.4
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.