CID 159518

1264-32-0

Structural Information

Molecular Formula
C32H26N10O8S2
SMILES
C1=CC=C(C=C1)NC2=NC(=O)N=C(N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=O)N=C(N5)NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H26N10O8S2/c43-31-39-27(33-21-7-3-1-4-8-21)37-29(41-31)35-23-15-13-19(25(17-23)51(45,46)47)11-12-20-14-16-24(18-26(20)52(48,49)50)36-30-38-28(40-32(44)42-30)34-22-9-5-2-6-10-22/h1-18H,(H,45,46,47)(H,48,49,50)(H3,33,35,37,39,41,43)(H3,34,36,38,40,42,44)
InChIKey
PFJHJMYVYPBCOV-UHFFFAOYSA-N
Compound name
5-[(6-anilino-4-oxo-1H-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(6-anilino-4-oxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

803
Patents

742.13763 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.14491 245.0
[M+Na]+ 765.12685 256.6
[M-H]- 741.13035 238.9
[M+NH4]+ 760.17145 247.9
[M+K]+ 781.10079 239.5
[M+H-H2O]+ 725.13489 224.8
[M+HCOO]- 787.13583 249.2
[M+CH3COO]- 801.15148 252.5
[M+Na-2H]- 763.11230 253.9
[M]+ 742.13708 279.1
[M]- 742.13818 279.1
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.