CID 14744894

86271-35-4

Structural Information

Molecular Formula
C28H34N10O13S3
SMILES
COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)OC)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O)NCCS(=O)(=O)O
InChI
InChI=1S/C28H34N10O13S3/c1-50-27-34-23(29-9-14-52(41,42)43)32-24(35-27)30-19-7-5-17(21(15-19)53(44,45)46)3-4-18-6-8-20(16-22(18)54(47,48)49)31-25-33-26(37-28(36-25)51-2)38(10-12-39)11-13-40/h3-8,15-16,39-40H,9-14H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,31,33,36,37)(H2,29,30,32,34,35)/b4-3+
InChIKey
WXRWGPPGICTDLU-ONEGZZNKSA-N
Compound name
2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

814.1469 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.15418 261.1
[M+Na]+ 837.13612 270.7
[M-H]- 813.13962 254.6
[M+NH4]+ 832.18072 262.9
[M+K]+ 853.11006 252.5
[M+H-H2O]+ 797.14416 243.8
[M+HCOO]- 859.14510 263.9
[M+CH3COO]- 873.16075 266.8
[M+Na-2H]- 835.12157 269.0
[M]+ 814.14635 288.1
[M]- 814.14745 288.1
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.