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

1
References

132
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

literature stripe

Patent stripe

patents stripe