PubChemLite - Nsc651004 (C30H50OS)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C=C(\C)/CC/C=C(\C)/CCC1C(S1)(C)C)/CC/C=C(\C)/CCC2C(O2)(C)C

InChI

InChI=1S/C30H50OS/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+

InChIKey

FQVRTIUYKGARMY-TXLDAEQNSA-N

Compound name

3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane

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]+	459.36553	199.8
[M+Na]+	481.34747	200.8
[M-H]-	457.35097	204.8
[M+NH4]+	476.39207	201.9
[M+K]+	497.32141	198.9
[M+H-H2O]+	441.35551	195.1
[M+HCOO]-	503.35645	205.3
[M+CH3COO]-	517.37210	241.9
[M+Na-2H]-	479.33292	192.7
[M]+	458.35770	210.4
[M]-	458.35880	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.36553

199.8

[M+Na]+

481.34747

200.8

[M-H]-

457.35097

204.8

[M+NH4]+

476.39207

201.9

[M+K]+

497.32141

198.9

[M+H-H2O]+

441.35551

195.1

[M+HCOO]-

503.35645

205.3

[M+CH3COO]-

517.37210

241.9

[M+Na-2H]-

479.33292

192.7

[M]+

458.35770

210.4

[M]-

458.35880

210.4

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

Nsc651004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe