CID 56843789

71598-30-6

Structural Information

Molecular Formula
C42H32N8O6S2
SMILES
C1=CC=C(C=C1)N2C3=CC4=NC5=C(C=C(C(=C5)N)NC6=CC(=CC=C6)S(=O)(=O)O)N(C4=CC3=NC7=C2C=C(C(=C7)N)NC8=CC(=CC=C8)S(=O)(=O)O)C9=CC=CC=C9
InChI
InChI=1S/C42H32N8O6S2/c43-31-19-35-39(21-33(31)45-25-9-7-15-29(17-25)57(51,52)53)49(27-11-3-1-4-12-27)41-23-38-42(24-37(41)47-35)50(28-13-5-2-6-14-28)40-22-34(32(44)20-36(40)48-38)46-26-10-8-16-30(18-26)58(54,55)56/h1-24,45-46H,43-44H2,(H,51,52,53)(H,54,55,56)
InChIKey
CDFRQWVNIBJFNY-UHFFFAOYSA-N
Compound name
3-[[3,10-diamino-7,14-diphenyl-2-(3-sulfoanilino)quinoxalino[3,2-b]phenazin-9-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.1886 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.19588 266.7
[M+Na]+ 831.17782 274.3
[M+NH4]+ 826.22242 271.5
[M+K]+ 847.15176 273.5
[M-H]- 807.18132 267.5
[M+Na-2H]- 829.16327 286.0
[M]+ 808.18805 270.2
[M]- 808.18915 270.2
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.