CID 44146110

Einecs 285-889-5

Structural Information

Molecular Formula
C26H30N10O14S4
SMILES
COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCS(=O)(=O)O)OC)S(=O)(=O)O)S(=O)(=O)O)NCCS(=O)(=O)O
InChI
InChI=1S/C26H30N10O14S4/c1-49-25-33-21(27-9-11-51(37,38)39)31-23(35-25)29-17-7-5-15(19(13-17)53(43,44)45)3-4-16-6-8-18(14-20(16)54(46,47)48)30-24-32-22(34-26(36-24)50-2)28-10-12-52(40,41)42/h3-8,13-14H,9-12H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,29,31,33,35)(H2,28,30,32,34,36)/b4-3+
InChIKey
YFVQCIAIGXEJBI-ONEGZZNKSA-N
Compound name
5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-methoxy-6-(2-sulfoethylamino)-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

834.0826 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.08988 257.7
[M+Na]+ 857.07182 268.9
[M-H]- 833.07532 252.4
[M+NH4]+ 852.11642 260.3
[M+K]+ 873.04576 250.3
[M+H-H2O]+ 817.07986 242.6
[M+HCOO]- 879.08080 261.4
[M+CH3COO]- 893.09645 264.3
[M+Na-2H]- 855.05727 264.6
[M]+ 834.08205 285.2
[M]- 834.08315 285.2
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.