CID 165359864

Cvclsyjxldqbab-uhfffaoysa-h

Structural Information

Molecular Formula
C28H36N12O18S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCS(=O)(=O)O)NCCS(=O)(=O)O)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCS(=O)(=O)O)NCCS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H36N12O18S6/c41-59(42,43)11-7-29-23-35-24(30-8-12-60(44,45)46)38-27(37-23)33-19-5-3-17(21(15-19)63(53,54)55)1-2-18-4-6-20(16-22(18)64(56,57)58)34-28-39-25(31-9-13-61(47,48)49)36-26(40-28)32-10-14-62(50,51)52/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,29,30,33,35,37,38)(H3,31,32,34,36,39,40)
InChIKey
WWDYPPRFXNFARF-UHFFFAOYSA-N
Compound name
5-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(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

1020.0595 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.0668 276.4
[M+Na]+ 1043.0487 287.9
[M-H]- 1019.0522 274.3
[M+NH4]+ 1038.0933 280.0
[M+K]+ 1059.0227 272.0
[M+H-H2O]+ 1003.0568 265.0
[M+HCOO]- 1065.0577 280.5
[M+CH3COO]- 1079.0734 282.6
[M+Na-2H]- 1041.0342 286.6
[M]+ 1020.0590 304.6
[M]- 1020.0600 304.6
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.