CID 13850879

74149-72-7

Structural Information

Molecular Formula
C20H20N2O7
SMILES
CC(CC(=O)OC)C(=O)C1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)OC)[N+](=O)[O-]
InChI
InChI=1S/C20H20N2O7/c1-12(10-18(23)29-3)19(24)14-6-9-16(17(11-14)22(26)27)21-20(25)13-4-7-15(28-2)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,21,25)
InChIKey
BVRUHPOPLACNJO-UHFFFAOYSA-N
Compound name
methyl 4-[4-[(4-methoxybenzoyl)amino]-3-nitrophenyl]-3-methyl-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

400.12704 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13432 191.1
[M+Na]+ 423.11626 194.0
[M-H]- 399.11976 197.3
[M+NH4]+ 418.16086 199.9
[M+K]+ 439.09020 189.0
[M+H-H2O]+ 383.12430 186.4
[M+HCOO]- 445.12524 212.8
[M+CH3COO]- 459.14089 219.3
[M+Na-2H]- 421.10171 191.7
[M]+ 400.12649 193.4
[M]- 400.12759 193.4
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

patents stripe