CID 101703553

6837-46-3

Structural Information

Molecular Formula
C29H22N4O7S2
SMILES
COC1=C2C(=C(C(=C1)N)S(=O)(=O)O)N(C3=CC(=NC4=CC=CC=C4)C5=C(C3=N2)C=CC=C5S(=O)(=O)O)C6=CC=CC=C6
InChI
InChI=1S/C29H22N4O7S2/c1-40-23-15-20(30)29(42(37,38)39)28-27(23)32-26-19-13-8-14-24(41(34,35)36)25(19)21(31-17-9-4-2-5-10-17)16-22(26)33(28)18-11-6-3-7-12-18/h2-16H,30H2,1H3,(H,34,35,36)(H,37,38,39)
InChIKey
UGFVVGWYEWJVEK-UHFFFAOYSA-N
Compound name
9-amino-11-methoxy-7-phenyl-5-phenyliminobenzo[a]phenazine-4,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

602.093 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.10028 235.8
[M+Na]+ 625.08222 244.1
[M-H]- 601.08572 242.8
[M+NH4]+ 620.12682 236.7
[M+K]+ 641.05616 237.9
[M+H-H2O]+ 585.09026 225.3
[M+HCOO]- 647.09120 242.0
[M+CH3COO]- 661.10685 240.7
[M+Na-2H]- 623.06767 247.2
[M]+ 602.09245 242.4
[M]- 602.09355 242.4
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

No patent data available for this compound.