CID 294955

Carbobenzyloxy-s-benzyl-l-cysteinyl-l-tyrosine benzyl ester

Structural Information

Molecular Formula
C34H34N2O6S
SMILES
C1=CC=C(C=C1)COC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CSCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H34N2O6S/c37-29-18-16-25(17-19-29)20-30(33(39)41-21-26-10-4-1-5-11-26)35-32(38)31(24-43-23-28-14-8-3-9-15-28)36-34(40)42-22-27-12-6-2-7-13-27/h1-19,30-31,37H,20-24H2,(H,35,38)(H,36,40)
InChIKey
PWVRCEHAKNDRPN-UHFFFAOYSA-N
Compound name
benzyl 2-[[3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.21375 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.22103 242.0
[M+Na]+ 621.20297 238.6
[M-H]- 597.20647 250.0
[M+NH4]+ 616.24757 241.1
[M+K]+ 637.17691 234.4
[M+H-H2O]+ 581.21101 229.4
[M+HCOO]- 643.21195 254.0
[M+CH3COO]- 657.22760 256.7
[M+Na-2H]- 619.18842 239.4
[M]+ 598.21320 244.3
[M]- 598.21430 244.3
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.