CID 297830

57294-46-9

Structural Information

Molecular Formula
C26H26N2O6
SMILES
C1=CC=C(C=C1)COC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H26N2O6/c29-22-13-11-19(12-14-22)15-23(25(31)33-17-20-7-3-1-4-8-20)28-24(30)16-27-26(32)34-18-21-9-5-2-6-10-21/h1-14,23,29H,15-18H2,(H,27,32)(H,28,30)
InChIKey
DABILGXQXJZFSM-UHFFFAOYSA-N
Compound name
benzyl 3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.17908 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.18636 210.0
[M+Na]+ 485.16830 209.9
[M-H]- 461.17180 216.7
[M+NH4]+ 480.21290 215.1
[M+K]+ 501.14224 207.2
[M+H-H2O]+ 445.17634 198.7
[M+HCOO]- 507.17728 229.6
[M+CH3COO]- 521.19293 234.0
[M+Na-2H]- 483.15375 209.9
[M]+ 462.17853 211.0
[M]- 462.17963 211.0
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.