CID 111204

6378-88-7

Structural Information

Molecular Formula
C34H25N4O6S2
SMILES
C1=CC=C(C=C1)NC2=CC3=[N+](C4=CC(=C(C=C4N=C3C5=C2C(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C34H24N4O6S2/c39-45(40,41)31-18-10-17-25-33(31)28(36-23-13-6-2-7-14-23)20-30-34(25)37-26-21-32(46(42,43)44)27(35-22-11-4-1-5-12-22)19-29(26)38(30)24-15-8-3-9-16-24/h1-21H,(H3,35,36,39,40,41,42,43,44)/p+1
InChIKey
VMLSIHQDUBKHRM-UHFFFAOYSA-O
Compound name
5,9-dianilino-7-phenylbenzo[a]phenazin-7-ium-4,10-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1246
Patents

649.1216 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.12888 234.5
[M+Na]+ 672.11082 253.1
[M+NH4]+ 667.15542 240.7
[M+K]+ 688.08476 242.3
[M-H]- 648.11432 244.2
[M+Na-2H]- 670.09627 247.9
[M]+ 649.12105 241.4
[M]- 649.12215 241.4
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