PubChemLite - Diepoxysqualene (C30H50O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)\C)\C)/CC/C=C(/CC[C@@H]2OC2(C)C)\C

InChI

InChI=1S/C30H50O2/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+/t27-,28-/m0/s1

InChIKey

KABSNIWLJXCBGG-OQSIWNGOSA-N

Compound name

(3S)-3-[(3E,7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-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]+	443.38835	176.9
[M+Na]+	465.37029	186.4
[M+NH4]+	460.41489	184.3
[M+K]+	481.34423	182.1
[M-H]-	441.37379	191.7
[M+Na-2H]-	463.35574	185.1
[M]+	442.38052	184.6
[M]-	442.38162	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

176.9

[M+Na]+

465.37029

186.4

[M+NH4]+

460.41489

184.3

[M+K]+

481.34423

182.1

[M-H]-

441.37379

191.7

[M+Na-2H]-

463.35574

185.1

[M]+

442.38052

184.6

[M]-

442.38162

184.6

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

Diepoxysqualene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe