CID 160223

68134-08-7

Structural Information

Molecular Formula
C38H40N12O8S2
SMILES
CC(CNC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NCC(C)O)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6)O
InChI
InChI=1S/C38H40N12O8S2/c1-23(51)21-39-33-45-35(41-27-9-5-3-6-10-27)49-37(47-33)43-29-17-15-25(31(19-29)59(53,54)55)13-14-26-16-18-30(20-32(26)60(56,57)58)44-38-48-34(40-22-24(2)52)46-36(50-38)42-28-11-7-4-8-12-28/h3-20,23-24,51-52H,21-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50)
InChIKey
DKFWHEWGAAGQSK-UHFFFAOYSA-N
Compound name
5-[[4-anilino-6-(2-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

142
Patents

856.25336 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.26064 271.8
[M+Na]+ 879.24258 282.6
[M-H]- 855.24608 266.8
[M+NH4]+ 874.28718 275.0
[M+K]+ 895.21652 266.8
[M+H-H2O]+ 839.25062 250.5
[M+HCOO]- 901.25156 275.5
[M+CH3COO]- 915.26721 278.1
[M+Na-2H]- 877.22803 286.6
[M]+ 856.25281 311.5
[M]- 856.25391 311.5
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