PubChemLite - 6-oxocampestanol (C28H48O2)

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(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1

InChIKey

NBJZGNFIZZWBOJ-JSHJXQBASA-N

Compound name

(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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]+	417.37270	210.0
[M+Na]+	439.35464	215.6
[M+NH4]+	434.39924	220.8
[M+K]+	455.32858	207.0
[M-H]-	415.35814	211.4
[M+Na-2H]-	437.34009	208.3
[M]+	416.36487	211.2
[M]-	416.36597	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.37270

210.0

[M+Na]+

439.35464

215.6

[M+NH4]+

434.39924

220.8

[M+K]+

455.32858

207.0

[M-H]-

415.35814

211.4

[M+Na-2H]-

437.34009

208.3

[M]+

416.36487

211.2

[M]-

416.36597

211.2

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

6-oxocampestanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe