PubChemLite - 26858-65-1 (C20H20N12O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)N)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)N)N)S(=O)(=O)O

InChI

InChI=1S/C20H20N12O6S2/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h1-8H,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,29,30)(H5,23,24,26,28,31,32)

InChIKey

PHXYKRIGWBYQSI-UHFFFAOYSA-N

Compound name

5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	589.11428	235.1
[M+Na]+	611.09622	244.2
[M-H]-	587.09972	225.9
[M+NH4]+	606.14082	236.8
[M+K]+	627.07016	231.7
[M+H-H2O]+	571.10426	216.7
[M+HCOO]-	633.10520	238.2
[M+CH3COO]-	647.12085	241.8
[M+Na-2H]-	609.08167	246.0
[M]+	588.10645	265.4
[M]-	588.10755	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.11428

235.1

[M+Na]+

611.09622

244.2

[M-H]-

587.09972

225.9

[M+NH4]+

606.14082

236.8

[M+K]+

627.07016

231.7

[M+H-H2O]+

571.10426

216.7

[M+HCOO]-

633.10520

238.2

[M+CH3COO]-

647.12085

241.8

[M+Na-2H]-

609.08167

246.0

[M]+

588.10645

265.4

[M]-

588.10755

265.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

26858-65-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe