Chebi:188920 (C27H48O)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@@H](C(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)O

InChI

InChI=1S/C27H48O/c1-18(2)9-14-25(28)19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21?,22?,23?,24?,25-,26?,27?/m0/s1

InChIKey

OLYXNPLLTCKGPC-SZMCTDDBSA-N

Compound name

(3S)-2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptan-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]+	389.377776	207.4
[M+Na]+	411.359718	206.2
[M-H]-	387.363224	207.9
[M+NH4]+	406.404323	226.2
[M+K]+	427.333658	200.3
[M+H-H2O]+	371.367760	200.7
[M+HCOO]-	433.368701	209.1
[M+CH3COO]-	447.384351	225.4
[M+Na-2H]-	409.345166	199.7
[M]+	388.36995142	197.6
[M]-	388.37104858	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.377776

207.4

[M+Na]+

411.359718

206.2

[M-H]-

387.363224

207.9

[M+NH4]+

406.404323

226.2

[M+K]+

427.333658

200.3

[M+H-H2O]+

371.367760

200.7

[M+HCOO]-

433.368701

209.1

[M+CH3COO]-

447.384351

225.4

[M+Na-2H]-

409.345166

199.7

[M]+

388.36995142

197.6

[M]-

388.37104858

197.6

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

Chebi:188920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe