Presqualene alcohol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CCC=C(C)C)CO)/C)/C)C

InChI

InChI=1S/C30H50O/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-31)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29,31H,9-12,15-16,18,20,22H2,1-8H3/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1

InChIKey

XLTBFLSFXLLDAZ-VVFNRDJMSA-N

Compound name

[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol

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]+	427.393446	206.7
[M+Na]+	449.375388	209.0
[M-H]-	425.378894	207.4
[M+NH4]+	444.419993	214.3
[M+K]+	465.349328	201.5
[M+H-H2O]+	409.383430	201.4
[M+HCOO]-	471.384371	218.1
[M+CH3COO]-	485.400021	235.7
[M+Na-2H]-	447.360836	197.0
[M]+	426.38562142	212.0
[M]-	426.38671858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

206.7

[M+Na]+

449.375388

209.0

[M-H]-

425.378894

207.4

[M+NH4]+

444.419993

214.3

[M+K]+

465.349328

201.5

[M+H-H2O]+

409.383430

201.4

[M+HCOO]-

471.384371

218.1

[M+CH3COO]-

485.400021

235.7

[M+Na-2H]-

447.360836

197.0

[M]+

426.38562142

212.0

[M]-

426.38671858

212.0

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

Presqualene alcohol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe