CID 168426

25790-73-2

Structural Information

Molecular Formula
C26H28Cl2N10O8S2
SMILES
CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)N(C)CCO)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C26H28Cl2N10O8S2/c1-37(9-11-39)25-33-21(27)31-23(35-25)29-17-7-5-15(19(13-17)47(41,42)43)3-4-16-6-8-18(14-20(16)48(44,45)46)30-24-32-22(28)34-26(36-24)38(2)10-12-40/h3-8,13-14,39-40H,9-12H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36)
InChIKey
HOVHBODRKQCWRQ-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

742.091 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.09828 222.9
[M+Na]+ 765.08022 233.0
[M-H]- 741.08372 216.6
[M+NH4]+ 760.12482 225.3
[M+K]+ 781.05416 215.2
[M+H-H2O]+ 725.08826 205.5
[M+HCOO]- 787.08920 227.2
[M+CH3COO]- 801.10485 280.3
[M+Na-2H]- 763.06567 235.8
[M]+ 742.09045 253.2
[M]- 742.09155 253.2
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.