PubChemLite - Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-amino-6-(4-morpholinyl)-1,3,5-triazin-2-yl)amino)-, sodium salt (1:2) (C28H32N12O8S2)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N)N6CCOCC6)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C28H32N12O8S2/c29-23-33-25(37-27(35-23)39-7-11-47-12-8-39)31-19-5-3-17(21(15-19)49(41,42)43)1-2-18-4-6-20(16-22(18)50(44,45)46)32-26-34-24(30)36-28(38-26)40-9-13-48-14-10-40/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H3,29,31,33,35,37)(H3,30,32,34,36,38)/b2-1+

InChIKey

IQOSVOWLCNDHMX-OWOJBTEDSA-N

Compound name

5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-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]+	729.19801	242.3
[M+Na]+	751.17995	248.8
[M-H]-	727.18345	230.1
[M+NH4]+	746.22455	242.1
[M+K]+	767.15389	235.1
[M+H-H2O]+	711.18799	225.7
[M+HCOO]-	773.18893	243.5
[M+CH3COO]-	787.20458	247.0
[M+Na-2H]-	749.16540	248.6
[M]+	728.19018	266.9
[M]-	728.19128	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.19801

242.3

[M+Na]+

751.17995

248.8

[M-H]-

727.18345

230.1

[M+NH4]+

746.22455

242.1

[M+K]+

767.15389

235.1

[M+H-H2O]+

711.18799

225.7

[M+HCOO]-

773.18893

243.5

[M+CH3COO]-

787.20458

247.0

[M+Na-2H]-

749.16540

248.6

[M]+

728.19018

266.9

[M]-

728.19128

266.9

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

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-amino-6-(4-morpholinyl)-1,3,5-triazin-2-yl)amino)-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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