CID 44152838

Einecs 282-183-9

Structural Information

Molecular Formula
C35H31N4O7S2
SMILES
COC1=CC=CC=C1NC2=C(C=C3C(=C2)[N+](=C4CC(=C5C(C4N3)C=CC=C5S(=O)(=O)O)NC6=CC=CC=C6)C7=CC=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C35H30N4O7S2/c1-46-31-17-9-8-16-25(31)37-27-19-29-26(21-33(27)48(43,44)45)38-35-24-15-10-18-32(47(40,41)42)34(24)28(36-22-11-4-2-5-12-22)20-30(35)39(29)23-13-6-3-7-14-23/h2-19,21,24,35-38H,20H2,1H3,(H-,40,41,42,43,44,45)/p+1
InChIKey
FVLDDTUJZFYWBA-UHFFFAOYSA-O
Compound name
5-anilino-9-(2-methoxyanilino)-7-phenyl-6,12,12a,12b-tetrahydrobenzo[a]phenazin-7-ium-4,10-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.1634 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.17068 241.0
[M+Na]+ 706.15262 242.5
[M-H]- 682.15612 246.5
[M+NH4]+ 701.19722 236.3
[M+K]+ 722.12656 231.2
[M+H-H2O]+ 666.16066 232.1
[M+HCOO]- 728.16160 240.1
[M+CH3COO]- 742.17725 262.3
[M+Na-2H]- 704.13807 255.0
[M]+ 683.16285 240.1
[M]- 683.16395 240.1
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.