CID 5387849

Nsc628306

Structural Information

Molecular Formula
C23H20N2O6
SMILES
C1=CC=C(C=C1)COC2=C(C(=C(C=C2)/C=C(/C(=O)O)\N)[N+](=O)[O-])OCC3=CC=CC=C3
InChI
InChI=1S/C23H20N2O6/c24-19(23(26)27)13-18-11-12-20(30-14-16-7-3-1-4-8-16)22(21(18)25(28)29)31-15-17-9-5-2-6-10-17/h1-13H,14-15,24H2,(H,26,27)/b19-13-
InChIKey
YJMUVEHAOQERPK-UYRXBGFRSA-N
Compound name
(Z)-2-amino-3-[2-nitro-3,4-bis(phenylmethoxy)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.13214 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13942 198.6
[M+Na]+ 443.12136 200.7
[M-H]- 419.12486 205.7
[M+NH4]+ 438.16596 205.0
[M+K]+ 459.09530 192.5
[M+H-H2O]+ 403.12940 192.3
[M+HCOO]- 465.13034 219.7
[M+CH3COO]- 479.14599 219.3
[M+Na-2H]- 441.10681 200.6
[M]+ 420.13159 197.0
[M]- 420.13269 197.0
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.