PubChemLite - Cymbopogone (C30H50O)

Structural Information

Molecular Formula

SMILES

CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4C(CC5)C(C)C)C)C)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/h19-21,23-25H,9-18H2,1-8H3

InChIKey

XMXDAZKCHXDKLX-UHFFFAOYSA-N

Compound name

3a,5a,7a,8,11b,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

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	208.6
[M+Na]+	449.37539	213.1
[M-H]-	425.37889	211.9
[M+NH4]+	444.41999	233.5
[M+K]+	465.34933	205.5
[M+H-H2O]+	409.38343	199.7
[M+HCOO]-	471.38437	209.4
[M+CH3COO]-	485.40002	214.4
[M+Na-2H]-	447.36084	204.1
[M]+	426.38562	200.5
[M]-	426.38672	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

208.6

[M+Na]+

449.37539

213.1

[M-H]-

425.37889

211.9

[M+NH4]+

444.41999

233.5

[M+K]+

465.34933

205.5

[M+H-H2O]+

409.38343

199.7

[M+HCOO]-

471.38437

209.4

[M+CH3COO]-

485.40002

214.4

[M+Na-2H]-

447.36084

204.1

[M]+

426.38562

200.5

[M]-

426.38672

200.5

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

Cymbopogone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe