CID 108468

60501-28-2

Structural Information

Molecular Formula
C28H34N10O10S2
SMILES
CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)OC)N(C)CCO)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C28H34N10O10S2/c1-37(11-13-39)25-31-23(33-27(35-25)47-3)29-19-9-7-17(21(15-19)49(41,42)43)5-6-18-8-10-20(16-22(18)50(44,45)46)30-24-32-26(38(2)12-14-40)36-28(34-24)48-4/h5-10,15-16,39-40H,11-14H2,1-4H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36)
InChIKey
WHWNVTZCOSXTAW-UHFFFAOYSA-N
Compound name
5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.19006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.19734 253.1
[M+Na]+ 757.17928 261.9
[M-H]- 733.18278 246.0
[M+NH4]+ 752.22388 254.6
[M+K]+ 773.15322 243.5
[M+H-H2O]+ 717.18732 234.2
[M+HCOO]- 779.18826 255.8
[M+CH3COO]- 793.20391 284.7
[M+Na-2H]- 755.16473 262.6
[M]+ 734.18951 281.8
[M]- 734.19061 281.8
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.