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

58
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 244.0
[M+Na]+ 801.05912 249.2
[M-H]- 777.06262 252.1
[M+NH4]+ 796.10372 231.4
[M+K]+ 817.03306 240.0
[M+H-H2O]+ 761.06716 232.8
[M+HCOO]- 823.06810 241.1
[M+CH3COO]- 837.08375 244.9
[M+Na-2H]- 799.04457 236.5
[M]+ 778.06935 247.9
[M]- 778.07045 247.9
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