CID 6440860

Schembl14421440

Structural Information

Molecular Formula
C36H36N12O8S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)NCCO)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H36N12O8S2/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b12-11+
InChIKey
UCYJMVLISUTARN-VAWYXSNFSA-N
Compound name
5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

109
Patents

828.22205 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.22933 267.9
[M+Na]+ 851.21127 278.8
[M-H]- 827.21477 261.3
[M+NH4]+ 846.25587 270.6
[M+K]+ 867.18521 263.7
[M+H-H2O]+ 811.21931 247.2
[M+HCOO]- 873.22025 271.3
[M+CH3COO]- 887.23590 274.0
[M+Na-2H]- 849.19672 280.5
[M]+ 828.22150 303.6
[M]- 828.22260 303.6
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