Parkeol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1

InChIKey

MLVSYGCURCOSKP-FXCPCPCLSA-N

Compound name

(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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	211.3
[M+Na]+	449.375388	214.8
[M-H]-	425.378894	213.1
[M+NH4]+	444.419993	233.4
[M+K]+	465.349328	207.5
[M+H-H2O]+	409.383430	205.2
[M+HCOO]-	471.384371	214.7
[M+CH3COO]-	485.400021	233.3
[M+Na-2H]-	447.360836	206.0
[M]+	426.38562142	205.8
[M]-	426.38671858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

211.3

[M+Na]+

449.375388

214.8

[M-H]-

425.378894

213.1

[M+NH4]+

444.419993

233.4

[M+K]+

465.349328

207.5

[M+H-H2O]+

409.383430

205.2

[M+HCOO]-

471.384371

214.7

[M+CH3COO]-

485.400021

233.3

[M+Na-2H]-

447.360836

206.0

[M]+

426.38562142

205.8

[M]-

426.38671858

205.8

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

Parkeol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe