Chebi:188924 (C29H52O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H52O/c1-7-21(19(2)3)18-27(30)20(4)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27-,28?,29?/m0/s1

InChIKey

TVGPNLFBDBNZSL-GPVPRDKBSA-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)-5-ethyl-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]+	417.409096	215.7
[M+Na]+	439.391038	213.2
[M-H]-	415.394544	215.6
[M+NH4]+	434.435643	233.2
[M+K]+	455.364978	207.5
[M+H-H2O]+	399.399080	209.1
[M+HCOO]-	461.400021	215.5
[M+CH3COO]-	475.415671	232.1
[M+Na-2H]-	437.376486	205.8
[M]+	416.40127142	205.9
[M]-	416.40236858	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.409096

215.7

[M+Na]+

439.391038

213.2

[M-H]-

415.394544

215.6

[M+NH4]+

434.435643

233.2

[M+K]+

455.364978

207.5

[M+H-H2O]+

399.399080

209.1

[M+HCOO]-

461.400021

215.5

[M+CH3COO]-

475.415671

232.1

[M+Na-2H]-

437.376486

205.8

[M]+

416.40127142

205.9

[M]-

416.40236858

205.9

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

Chebi:188924

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe