PubChemLite - Sulisatin sodium (C21H17NO9S2)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)C(C(=O)N2)(C3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O

InChI

InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

URNFTLVCQLRCMN-UHFFFAOYSA-N

Compound name

[4-[7-methyl-2-oxo-3-(4-sulfooxyphenyl)-1H-indol-3-yl]phenyl] hydrogen sulfate

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]+	492.04178	209.9
[M+Na]+	514.02372	217.5
[M-H]-	490.02722	215.1
[M+NH4]+	509.06832	218.1
[M+K]+	529.99766	212.9
[M+H-H2O]+	474.03176	204.2
[M+HCOO]-	536.03270	215.8
[M+CH3COO]-	550.04835	223.5
[M+Na-2H]-	512.00917	216.1
[M]+	491.03395	216.2
[M]-	491.03505	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.04178

209.9

[M+Na]+

514.02372

217.5

[M-H]-

490.02722

215.1

[M+NH4]+

509.06832

218.1

[M+K]+

529.99766

212.9

[M+H-H2O]+

474.03176

204.2

[M+HCOO]-

536.03270

215.8

[M+CH3COO]-

550.04835

223.5

[M+Na-2H]-

512.00917

216.1

[M]+

491.03395

216.2

[M]-

491.03505

216.2

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

Sulisatin sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe