PubChemLite - Epicodisterol (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C)C(=C)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/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

IBAFJAONJZIYIT-PODYLUTMSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-6-en-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]+	399.36214	208.0
[M+Na]+	421.34408	208.5
[M-H]-	397.34758	209.2
[M+NH4]+	416.38868	226.8
[M+K]+	437.31802	201.8
[M+H-H2O]+	381.35212	201.6
[M+HCOO]-	443.35306	211.0
[M+CH3COO]-	457.36871	228.4
[M+Na-2H]-	419.32953	200.4
[M]+	398.35431	199.8
[M]-	398.35541	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

208.0

[M+Na]+

421.34408

208.5

[M-H]-

397.34758

209.2

[M+NH4]+

416.38868

226.8

[M+K]+

437.31802

201.8

[M+H-H2O]+

381.35212

201.6

[M+HCOO]-

443.35306

211.0

[M+CH3COO]-

457.36871

228.4

[M+Na-2H]-

419.32953

200.4

[M]+

398.35431

199.8

[M]-

398.35541

199.8

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

Epicodisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe