PubChemLite - 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]+	417.40910	215.7
[M+Na]+	439.39104	213.2
[M-H]-	415.39454	215.6
[M+NH4]+	434.43564	233.2
[M+K]+	455.36498	207.5
[M+H-H2O]+	399.39908	209.1
[M+HCOO]-	461.40002	215.5
[M+CH3COO]-	475.41567	232.1
[M+Na-2H]-	437.37649	205.8
[M]+	416.40127	205.9
[M]-	416.40237	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.40910

215.7

[M+Na]+

439.39104

213.2

[M-H]-

415.39454

215.6

[M+NH4]+

434.43564

233.2

[M+K]+

455.36498

207.5

[M+H-H2O]+

399.39908

209.1

[M+HCOO]-

461.40002

215.5

[M+CH3COO]-

475.41567

232.1

[M+Na-2H]-

437.37649

205.8

[M]+

416.40127

205.9

[M]-

416.40237

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