CID 4983337

Carbobenzyloxytryptophyltyrosine methyl ester

Structural Information

Molecular Formula
C29H29N3O6
SMILES
COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C29H29N3O6/c1-37-28(35)26(15-19-11-13-22(33)14-12-19)31-27(34)25(16-21-17-30-24-10-6-5-9-23(21)24)32-29(36)38-18-20-7-3-2-4-8-20/h2-14,17,25-26,30,33H,15-16,18H2,1H3,(H,31,34)(H,32,36)
InChIKey
BSJQWSCBLGKGEA-UHFFFAOYSA-N
Compound name
methyl 3-(4-hydroxyphenyl)-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2056 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.21288 223.4
[M+Na]+ 538.19482 232.0
[M+NH4]+ 533.23942 226.1
[M+K]+ 554.16876 229.4
[M-H]- 514.19832 226.4
[M+Na-2H]- 536.18027 228.5
[M]+ 515.20505 224.8
[M]- 515.20615 224.8
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.