PubChemLite - .beta.-simiarenol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C

InChI

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

InChIKey

XVXPXUMUGATHPD-UHFFFAOYSA-N

Compound name

3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-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]+	427.39345	210.7
[M+Na]+	449.37539	218.2
[M+NH4]+	444.41999	227.2
[M+K]+	465.34933	202.8
[M-H]-	425.37889	214.0
[M+Na-2H]-	447.36084	213.9
[M]+	426.38562	213.6
[M]-	426.38672	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

210.7

[M+Na]+

449.37539

218.2

[M+NH4]+

444.41999

227.2

[M+K]+

465.34933

202.8

[M-H]-

425.37889

214.0

[M+Na-2H]-

447.36084

213.9

[M]+

426.38562

213.6

[M]-

426.38672

213.6

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

.beta.-simiarenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe