CID 3071102

Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diiino)bis-, dimethyl ester

Structural Information

Molecular Formula
C26H22N2O6
SMILES
COC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC
InChI
InChI=1S/C26H22N2O6/c1-33-25(31)18-12-6-8-14-21(18)27-23(29)20(16-17-10-4-3-5-11-17)24(30)28-22-15-9-7-13-19(22)26(32)34-2/h3-16H,1-2H3,(H,27,29)(H,28,30)
InChIKey
OJETUJZMPJDQAZ-UHFFFAOYSA-N
Compound name
methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

458.1478 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15508 209.1
[M+Na]+ 481.13702 210.7
[M-H]- 457.14052 217.8
[M+NH4]+ 476.18162 215.2
[M+K]+ 497.11096 208.3
[M+H-H2O]+ 441.14506 198.1
[M+HCOO]- 503.14600 229.6
[M+CH3COO]- 517.16165 236.5
[M+Na-2H]- 479.12247 207.5
[M]+ 458.14725 210.3
[M]- 458.14835 210.3
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

patents stripe