CID 3609127

Azocarmine g

Structural Information

Molecular Formula
C28H20N3O6S2
SMILES
C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)O)NC6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C28H19N3O6S2/c32-38(33,34)20-12-10-18(11-13-20)29-25-17-27-28(22-15-14-21(16-23(22)25)39(35,36)37)30-24-8-4-5-9-26(24)31(27)19-6-2-1-3-7-19/h1-17H,(H2,32,33,34,35,36,37)/p+1
InChIKey
IBIWIZFYQXMEJP-UHFFFAOYSA-O
Compound name
7-phenyl-5-(4-sulfoanilino)benzo[a]phenazin-7-ium-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

527
Patents

558.07935 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.08663 216.2
[M+Na]+ 581.06857 234.5
[M+NH4]+ 576.11317 222.9
[M+K]+ 597.04251 224.5
[M-H]- 557.07207 223.2
[M+Na-2H]- 579.05402 227.6
[M]+ 558.07880 222.3
[M]- 558.07990 222.3
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