PubChemLite - 5-campestenone (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(=O)C4)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/h9,18-20,23-26H,7-8,10-17H2,1-6H3/t19-,20-,23?,24?,25?,26?,27+,28-/m1/s1

InChIKey

ATIPVUGMJZAJPC-PHOXBLGLSA-N

Compound name

(10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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	207.7
[M+Na]+	421.34408	208.6
[M-H]-	397.34758	210.2
[M+NH4]+	416.38868	227.1
[M+K]+	437.31802	202.6
[M+H-H2O]+	381.35212	200.8
[M+HCOO]-	443.35306	212.2
[M+CH3COO]-	457.36871	230.8
[M+Na-2H]-	419.32953	200.3
[M]+	398.35431	201.2
[M]-	398.35541	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

207.7

[M+Na]+

421.34408

208.6

[M-H]-

397.34758

210.2

[M+NH4]+

416.38868

227.1

[M+K]+

437.31802

202.6

[M+H-H2O]+

381.35212

200.8

[M+HCOO]-

443.35306

212.2

[M+CH3COO]-

457.36871

230.8

[M+Na-2H]-

419.32953

200.3

[M]+

398.35431

201.2

[M]-

398.35541

201.2

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

5-campestenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe