PubChemLite - Nsc93059 (C20H30O12S4)

Structural Information

Molecular Formula

SMILES

CC1(OC2C(C(OC2O1)C(CO)O)OC(=S)SSC(=S)OC3C4C(OC3C(CO)O)OC(O4)(C)C)C

InChI

InChI=1S/C20H30O12S4/c1-19(2)29-13-11(9(7(23)5-21)25-15(13)31-19)27-17(33)35-36-18(34)28-12-10(8(24)6-22)26-16-14(12)30-20(3,4)32-16/h7-16,21-24H,5-6H2,1-4H3

InChIKey

NVKPCYGUYKIFHE-UHFFFAOYSA-N

Compound name

O-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] [[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbothioyldisulfanyl]methanethioate

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]+	591.06928	216.1
[M+Na]+	613.05122	217.8
[M-H]-	589.05472	218.8
[M+NH4]+	608.09582	222.7
[M+K]+	629.02516	222.0
[M+H-H2O]+	573.05926	227.0
[M+HCOO]-	635.06020	204.8
[M+CH3COO]-	649.07585	240.0
[M+Na-2H]-	611.03667	209.4
[M]+	590.06145	212.7
[M]-	590.06255	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.06928

216.1

[M+Na]+

613.05122

217.8

[M-H]-

589.05472

218.8

[M+NH4]+

608.09582

222.7

[M+K]+

629.02516

222.0

[M+H-H2O]+

573.05926

227.0

[M+HCOO]-

635.06020

204.8

[M+CH3COO]-

649.07585

240.0

[M+Na-2H]-

611.03667

209.4

[M]+

590.06145

212.7

[M]-

590.06255

212.7

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

Nsc93059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe