PubChemLite - Isomotiol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C

InChI

InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23+,24-,25+,27-,28-,29-,30+/m1/s1

InChIKey

LUZUHPHTXSGDDD-PWKXLIGRSA-N

Compound name

(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-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	209.8
[M+Na]+	449.37539	214.8
[M-H]-	425.37889	212.4
[M+NH4]+	444.41999	234.4
[M+K]+	465.34933	206.9
[M+H-H2O]+	409.38343	201.2
[M+HCOO]-	471.38437	210.5
[M+CH3COO]-	485.40002	215.5
[M+Na-2H]-	447.36084	205.9
[M]+	426.38562	202.3
[M]-	426.38672	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

209.8

[M+Na]+

449.37539

214.8

[M-H]-

425.37889

212.4

[M+NH4]+

444.41999

234.4

[M+K]+

465.34933

206.9

[M+H-H2O]+

409.38343

201.2

[M+HCOO]-

471.38437

210.5

[M+CH3COO]-

485.40002

215.5

[M+Na-2H]-

447.36084

205.9

[M]+

426.38562

202.3

[M]-

426.38672

202.3

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

Isomotiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe