CID 476394

[r-(r*r*)-5-cyano-4-{2-{2-[2-cyano-1-(2-methoxycarbonyl-ethyl)-ethylcarbamoyl]-phenyldisulfanyl}-benzoylamino}-pentanoic acid methyl ester

Structural Information

Molecular Formula
C28H30N4O6S2
SMILES
COC(=O)CC[C@H](CC#N)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@H](CCC(=O)OC)CC#N
InChI
InChI=1S/C28H30N4O6S2/c1-37-25(33)13-11-19(15-17-29)31-27(35)21-7-3-5-9-23(21)39-40-24-10-6-4-8-22(24)28(36)32-20(16-18-30)12-14-26(34)38-2/h3-10,19-20H,11-16H2,1-2H3,(H,31,35)(H,32,36)/t19-,20-/m1/s1
InChIKey
ZQVYIGNHAVWYAJ-WOJBJXKFSA-N
Compound name
methyl (4R)-5-cyano-4-[[2-[[2-[[(2R)-1-cyano-5-methoxy-5-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.1607 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.16798 242.2
[M+Na]+ 605.14992 245.3
[M-H]- 581.15342 245.2
[M+NH4]+ 600.19452 243.5
[M+K]+ 621.12386 242.1
[M+H-H2O]+ 565.15796 224.7
[M+HCOO]- 627.15890 242.5
[M+CH3COO]- 641.17455 261.8
[M+Na-2H]- 603.13537 234.9
[M]+ 582.16015 238.2
[M]- 582.16125 238.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.