PubChemLite - Cymbopogonol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(C)C1CCC2(C1C3(CCC4(C5CCC(C(=C)C5(CCC4C3(CC2)C)C)O)C)C)C

InChI

InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19,21-25,31H,3,9-18H2,1-2,4-8H3

InChIKey

QEDMSLJZGCZBIF-UHFFFAOYSA-N

Compound name

3a,5a,7a,11b,13a-pentamethyl-8-methylidene-1-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[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	209.7
[M+Na]+	449.37539	214.0
[M-H]-	425.37889	211.8
[M+NH4]+	444.41999	234.1
[M+K]+	465.34933	205.7
[M+H-H2O]+	409.38343	201.4
[M+HCOO]-	471.38437	209.1
[M+CH3COO]-	485.40002	215.0
[M+Na-2H]-	447.36084	205.0
[M]+	426.38562	200.1
[M]-	426.38672	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

209.7

[M+Na]+

449.37539

214.0

[M-H]-

425.37889

211.8

[M+NH4]+

444.41999

234.1

[M+K]+

465.34933

205.7

[M+H-H2O]+

409.38343

201.4

[M+HCOO]-

471.38437

209.1

[M+CH3COO]-

485.40002

215.0

[M+Na-2H]-

447.36084

205.0

[M]+

426.38562

200.1

[M]-

426.38672

200.1

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

Cymbopogonol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe