PubChemLite - Nsc93058 (C26H38O12S4)

Structural Information

Molecular Formula

SMILES

CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)COC(=S)SSC(=S)OCC4C5C(C6C(O4)OC(O6)(C)C)OC(O5)(C)C)C

InChI

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

InChIKey

MUAAETNJXDQYFC-UHFFFAOYSA-N

Compound name

O-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl] [(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxycarbothioyldisulfanyl]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	175.2
[M+Na]+	693.11385	177.4
[M-H]-	669.11735	178.4
[M+NH4]+	688.15845	180.1
[M+K]+	709.08779	189.4
[M+H-H2O]+	653.12189	185.7
[M+HCOO]-	715.12283	182.9
[M+CH3COO]-	729.13848	187.6
[M+Na-2H]-	691.09930	196.2
[M]+	670.12408	191.5
[M]-	670.12518	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.13191

175.2

[M+Na]+

693.11385

177.4

[M-H]-

669.11735

178.4

[M+NH4]+

688.15845

180.1

[M+K]+

709.08779

189.4

[M+H-H2O]+

653.12189

185.7

[M+HCOO]-

715.12283

182.9

[M+CH3COO]-

729.13848

187.6

[M+Na-2H]-

691.09930

196.2

[M]+

670.12408

191.5

[M]-

670.12518

191.5

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

Nsc93058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe