CID 6440976

25295-51-6

Structural Information

Molecular Formula
C24H28N12O8S2
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCO)N)S(=O)(=O)O)/C=C/C3=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)/b2-1+
InChIKey
TWCLNPUAJFHKLX-OWOJBTEDSA-N
Compound name
5-[[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-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
3
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]+ 677.166676 250.1
[M+Na]+ 699.148618 258.3
[M-H]- 675.152124 240.6
[M+NH4]+ 694.193223 251.1
[M+K]+ 715.122558 245.7
[M+H-H2O]+ 659.156660 231.3
[M+HCOO]- 721.157601 252.2
[M+CH3COO]- 735.173251 255.5
[M+Na-2H]- 697.134066 260.8
[M]+ 676.15885142 277.6
[M]- 676.15994858 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.