CID 3453543

Carbobenzyloxymethionyltyrosine methyl ester

Structural Information

Molecular Formula
C23H28N2O6S
SMILES
COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCSC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28N2O6S/c1-30-22(28)20(14-16-8-10-18(26)11-9-16)24-21(27)19(12-13-32-2)25-23(29)31-15-17-6-4-3-5-7-17/h3-11,19-20,26H,12-15H2,1-2H3,(H,24,27)(H,25,29)
InChIKey
NYDSWXAFGJGWAV-UHFFFAOYSA-N
Compound name
methyl 3-(4-hydroxyphenyl)-2-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1668 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.17408 207.3
[M+Na]+ 483.15602 213.2
[M+NH4]+ 478.20062 210.2
[M+K]+ 499.12996 208.1
[M-H]- 459.15952 208.2
[M+Na-2H]- 481.14147 210.5
[M]+ 460.16625 208.2
[M]- 460.16735 208.2
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.