CID 136075916

Einecs 280-073-5

Structural Information

Molecular Formula
C24H26N10O10S2
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=O)N2)NCCO)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=O)N4)NCCO)S(=O)(=O)O
InChI
InChI=1S/C24H26N10O10S2/c35-9-7-25-19-29-21(33-23(37)31-19)27-15-5-3-13(17(11-15)45(39,40)41)1-2-14-4-6-16(12-18(14)46(42,43)44)28-22-30-20(26-8-10-36)32-24(38)34-22/h1-6,11-12,35-36H,7-10H2,(H,39,40,41)(H,42,43,44)(H3,25,27,29,31,33,37)(H3,26,28,30,32,34,38)/b2-1+
InChIKey
XFIXYJOHNYVUJE-OWOJBTEDSA-N
Compound name
5-[[4-(2-hydroxyethylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-oxo-1H-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

678.1275 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.134776 241.3
[M+Na]+ 701.116718 249.3
[M-H]- 677.120224 232.0
[M+NH4]+ 696.161323 242.0
[M+K]+ 717.090658 234.5
[M+H-H2O]+ 661.124760 222.6
[M+HCOO]- 723.125701 243.4
[M+CH3COO]- 737.141351 247.0
[M+Na-2H]- 699.102166 248.1
[M]+ 678.12695142 264.4
[M]- 678.12804858 264.4
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.