CID 4144376

Einecs 229-951-1

Structural Information

Molecular Formula
C35H27N4O7S2
SMILES
COC1=CC=CC(=C1)NC2=C(C=C3C(=C2)[N+](=C4C=C(C5=C(C4=N3)C=CC=C5S(=O)(=O)O)NC6=CC=CC=C6)C7=CC=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C35H26N4O7S2/c1-46-25-15-8-12-23(18-25)37-28-19-30-27(21-33(28)48(43,44)45)38-35-26-16-9-17-32(47(40,41)42)34(26)29(36-22-10-4-2-5-11-22)20-31(35)39(30)24-13-6-3-7-14-24/h2-21H,1H3,(H3,36,37,40,41,42,43,44,45)/p+1
InChIKey
CICVZEBTHVWNLD-UHFFFAOYSA-O
Compound name
5-anilino-9-(3-methoxyanilino)-7-phenylbenzo[a]phenazin-7-ium-4,10-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

679.13214 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.13942 247.5
[M+Na]+ 702.12136 251.9
[M-H]- 678.12486 255.6
[M+NH4]+ 697.16596 243.6
[M+K]+ 718.09530 240.7
[M+H-H2O]+ 662.12940 237.4
[M+HCOO]- 724.13034 251.3
[M+CH3COO]- 738.14599 249.7
[M+Na-2H]- 700.10681 262.8
[M]+ 679.13159 251.1
[M]- 679.13269 251.1
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.