CID 45049975

Carbobenzyloxytyrosyltyrosine methyl ester

Structural Information

Molecular Formula
C27H28N2O7
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C27H28N2O7/c1-35-26(33)24(16-19-9-13-22(31)14-10-19)28-25(32)23(15-18-7-11-21(30)12-8-18)29-27(34)36-17-20-5-3-2-4-6-20/h2-14,23-24,30-31H,15-17H2,1H3,(H,28,32)(H,29,34)/t23?,24-/m0/s1
InChIKey
BKJDINWHBOLRSM-CGAIIQECSA-N
Compound name
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.18964 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.19692 216.3
[M+Na]+ 515.17886 215.6
[M-H]- 491.18236 221.9
[M+NH4]+ 510.22346 219.6
[M+K]+ 531.15280 213.8
[M+H-H2O]+ 475.18690 205.3
[M+HCOO]- 537.18784 233.2
[M+CH3COO]- 551.20349 239.4
[M+Na-2H]- 513.16431 213.8
[M]+ 492.18909 217.1
[M]- 492.19019 217.1
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.