CID 98200

Einecs 222-617-6

Structural Information

Molecular Formula
C23H20N2O7
SMILES
C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)O)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H20N2O7/c26-19-10-6-16(7-11-19)14-21(24-23(28)31-15-17-4-2-1-3-5-17)22(27)32-20-12-8-18(9-13-20)25(29)30/h1-13,21,26H,14-15H2,(H,24,28)
InChIKey
WUHIFOXZYIQZFP-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

436.12704 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13432 200.1
[M+Na]+ 459.11626 200.8
[M-H]- 435.11976 207.4
[M+NH4]+ 454.16086 205.7
[M+K]+ 475.09020 194.3
[M+H-H2O]+ 419.12430 193.6
[M+HCOO]- 481.12524 221.0
[M+CH3COO]- 495.14089 220.2
[M+Na-2H]- 457.10171 203.0
[M]+ 436.12649 199.6
[M]- 436.12759 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.