CID 161486

25295-51-6

Structural Information

Molecular Formula
C24H28N12O8S2
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCO)N)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCO)N)S(=O)(=O)O
InChI
InChI=1S/C24H28N12O8S2/c25-19-31-21(27-7-9-37)35-23(33-19)29-15-5-3-13(17(11-15)45(39,40)41)1-2-14-4-6-16(12-18(14)46(42,43)44)30-24-34-20(26)32-22(36-24)28-8-10-38/h1-6,11-12,37-38H,7-10H2,(H,39,40,41)(H,42,43,44)(H4,25,27,29,31,33,35)(H4,26,28,30,32,34,36)
InChIKey
TWCLNPUAJFHKLX-UHFFFAOYSA-N
Compound name
5-[[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

676.1594 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.16668 250.1
[M+Na]+ 699.14862 258.3
[M-H]- 675.15212 240.6
[M+NH4]+ 694.19322 251.1
[M+K]+ 715.12256 245.7
[M+H-H2O]+ 659.15666 231.3
[M+HCOO]- 721.15760 252.2
[M+CH3COO]- 735.17325 255.5
[M+Na-2H]- 697.13407 260.8
[M]+ 676.15885 277.6
[M]- 676.15995 277.6
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.