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 256.4
[M+Na]+ 831.17782 271.0
[M-H]- 807.18132 254.6
[M+NH4]+ 826.22242 262.1
[M+K]+ 847.15176 256.2
[M+H-H2O]+ 791.18586 239.5
[M+HCOO]- 853.18680 263.2
[M+CH3COO]- 867.20245 266.2
[M+Na-2H]- 829.16327 271.3
[M]+ 808.18805 300.8
[M]- 808.18915 300.8
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.