CID 66490

81-78-7

Structural Information

Molecular Formula
C28H18N2O6
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C28H18N2O6/c31-25-18-10-6-14-22(30-20-12-4-2-8-16(20)28(35)36)24(18)26(32)17-9-5-13-21(23(17)25)29-19-11-3-1-7-15(19)27(33)34/h1-14,29-30H,(H,33,34)(H,35,36)
InChIKey
VBKQODJWSGDGNQ-UHFFFAOYSA-N
Compound name
2-[[5-(2-carboxyanilino)-9,10-dioxoanthracen-1-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

131
Patents

478.1165 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.12378 209.2
[M+Na]+ 501.10572 214.5
[M-H]- 477.10922 217.9
[M+NH4]+ 496.15032 215.4
[M+K]+ 517.07966 209.7
[M+H-H2O]+ 461.11376 198.1
[M+HCOO]- 523.11470 225.8
[M+CH3COO]- 537.13035 216.3
[M+Na-2H]- 499.09117 211.4
[M]+ 478.11595 208.5
[M]- 478.11705 208.5
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