CID 14473144

Einecs 243-566-6

Structural Information

Molecular Formula
C28H34N10O10S2
SMILES
CC(CNC1=NC(=NC(=N1)OC)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCC(C)O)OC)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C28H34N10O10S2/c1-15(39)13-29-23-33-25(37-27(35-23)47-3)31-19-9-7-17(21(11-19)49(41,42)43)5-6-18-8-10-20(12-22(18)50(44,45)46)32-26-34-24(30-14-16(2)40)36-28(38-26)48-4/h5-12,15-16,39-40H,13-14H2,1-4H3,(H,41,42,43)(H,44,45,46)(H2,29,31,33,35,37)(H2,30,32,34,36,38)/b6-5+
InChIKey
RRYHMDJSULGXHU-AATRIKPKSA-N
Compound name
5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxypropylamino)-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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.19734 253.5
[M+Na]+ 757.17928 262.0
[M-H]- 733.18278 246.1
[M+NH4]+ 752.22388 254.9
[M+K]+ 773.15322 244.8
[M+H-H2O]+ 717.18732 234.4
[M+HCOO]- 779.18826 256.0
[M+CH3COO]- 793.20391 259.3
[M+Na-2H]- 755.16473 263.0
[M]+ 734.18951 281.7
[M]- 734.19061 281.7
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.