PubChemLite - Nsc693220 (C21H32N2O14S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(C(NC2=S)C(C(C(CO)O)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C21H32N2O14S/c1-7(25)33-6-12-16(34-8(2)26)17(35-9(3)27)18(36-10(4)28)20(37-12)23-19(32)13(22-21(23)38)15(31)14(30)11(29)5-24/h11-20,24,29-32H,5-6H2,1-4H3,(H,22,38)

InChIKey

HRJUDVOZMBSFLQ-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[5-hydroxy-2-sulfanylidene-4-(1,2,3,4-tetrahydroxybutyl)imidazolidin-1-yl]oxan-2-yl]methyl acetate

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]+	569.16468	214.8
[M+Na]+	591.14662	215.3
[M-H]-	567.15012	211.9
[M+NH4]+	586.19122	215.1
[M+K]+	607.12056	209.7
[M+H-H2O]+	551.15466	200.7
[M+HCOO]-	613.15560	217.3
[M+CH3COO]-	627.17125	243.9
[M+Na-2H]-	589.13207	230.7
[M]+	568.15685	226.0
[M]-	568.15795	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.16468

214.8

[M+Na]+

591.14662

215.3

[M-H]-

567.15012

211.9

[M+NH4]+

586.19122

215.1

[M+K]+

607.12056

209.7

[M+H-H2O]+

551.15466

200.7

[M+HCOO]-

613.15560

217.3

[M+CH3COO]-

627.17125

243.9

[M+Na-2H]-

589.13207

230.7

[M]+

568.15685

226.0

[M]-

568.15795

226.0

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

Nsc693220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe