PubChemLite - Xestosterol (C30H50O)

Structural Information

Molecular Formula

SMILES

CCC(CC)C(=C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C30H50O/c1-7-22(8-2)20(3)9-10-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,21-22,24-28,31H,3,7-10,12-19H2,1-2,4-6H3/t21-,24+,25+,26-,27+,28+,29+,30-/m1/s1

InChIKey

KQJDEZHTINCILX-OJMNJZCNSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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]+	427.39345	216.8
[M+Na]+	449.37539	216.3
[M-H]-	425.37889	217.4
[M+NH4]+	444.41999	234.3
[M+K]+	465.34933	209.2
[M+H-H2O]+	409.38343	209.9
[M+HCOO]-	471.38437	219.0
[M+CH3COO]-	485.40002	234.2
[M+Na-2H]-	447.36084	208.0
[M]+	426.38562	209.1
[M]-	426.38672	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

216.8

[M+Na]+

449.37539

216.3

[M-H]-

425.37889

217.4

[M+NH4]+

444.41999

234.3

[M+K]+

465.34933

209.2

[M+H-H2O]+

409.38343

209.9

[M+HCOO]-

471.38437

219.0

[M+CH3COO]-

485.40002

234.2

[M+Na-2H]-

447.36084

208.0

[M]+

426.38562

209.1

[M]-

426.38672

209.1

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

Xestosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe