CID 169858

37138-23-1

Structural Information

Molecular Formula
C32H24Cl2N10O6S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24Cl2N10O6S2/c33-27-39-29(35-21-7-3-1-4-8-21)43-31(41-27)37-23-15-13-19(25(17-23)51(45,46)47)11-12-20-14-16-24(18-26(20)52(48,49)50)38-32-42-28(34)40-30(44-32)36-22-9-5-2-6-10-22/h1-18H,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44)
InChIKey
FORBZBZYNGEGCF-UHFFFAOYSA-N
Compound name
5-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

778.0699 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.07718 256.6
[M+Na]+ 801.05912 271.3
[M+NH4]+ 796.10372 257.2
[M+K]+ 817.03306 231.0
[M-H]- 777.06262 264.3
[M+Na-2H]- 799.04457 244.4
[M]+ 778.06935 261.9
[M]- 778.07045 261.9
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

patents stripe