CID 54203

78472-95-4

Structural Information

Molecular Formula
C27H18N4O13
SMILES
COC1=C(C=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C27H18N4O13/c1-43-21-8-3-13(10-22(21)44-2)9-18-23(32)28(14-4-6-16(25(34)35)19(11-14)30(39)40)27(38)29(24(18)33)15-5-7-17(26(36)37)20(12-15)31(41)42/h3-12H,1-2H3,(H,34,35)(H,36,37)
InChIKey
ZVGJAAIEGIIRTJ-UHFFFAOYSA-N
Compound name
4-[3-(4-carboxy-3-nitrophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.08704 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.09432 232.2
[M+Na]+ 629.07626 232.1
[M-H]- 605.07976 239.6
[M+NH4]+ 624.12086 214.2
[M+K]+ 645.05020 222.8
[M+H-H2O]+ 589.08430 227.2
[M+HCOO]- 651.08524 244.5
[M+CH3COO]- 665.10089 246.3
[M+Na-2H]- 627.06171 251.4
[M]+ 606.08649 259.6
[M]- 606.08759 259.6
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.