PubChemLite - Nsc93057 (C26H38O12S4)

Structural Information

Molecular Formula

SMILES

CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)OC(=S)SSC(=S)OC4C(OC5C4OC(O5)(C)C)C6COC(O6)(C)C)C

InChI

InChI=1S/C26H38O12S4/c1-23(2)27-9-11(33-23)13-15(17-19(29-13)37-25(5,6)35-17)31-21(39)41-42-22(40)32-16-14(12-10-28-24(3,4)34-12)30-20-18(16)36-26(7,8)38-20/h11-20H,9-10H2,1-8H3

InChIKey

USJBFDRNZIKEEM-UHFFFAOYSA-N

Compound name

O-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] [[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-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]+	671.13191	176.2
[M+Na]+	693.11385	179.4
[M-H]-	669.11735	182.7
[M+NH4]+	688.15845	182.0
[M+K]+	709.08779	195.8
[M+H-H2O]+	653.12189	184.9
[M+HCOO]-	715.12283	184.7
[M+CH3COO]-	729.13848	189.2
[M+Na-2H]-	691.09930	192.9
[M]+	670.12408	191.1
[M]-	670.12518	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.13191

176.2

[M+Na]+

693.11385

179.4

[M-H]-

669.11735

182.7

[M+NH4]+

688.15845

182.0

[M+K]+

709.08779

195.8

[M+H-H2O]+

653.12189

184.9

[M+HCOO]-

715.12283

184.7

[M+CH3COO]-

729.13848

189.2

[M+Na-2H]-

691.09930

192.9

[M]+

670.12408

191.1

[M]-

670.12518

191.1

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

Nsc93057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe