PubChemLite - 7-oxocholesteryl acetate (C29H46O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1

InChIKey

PMBSWZWCNKVWLV-OLVLZXMISA-N

Compound name

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

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]+	443.35198	214.6
[M+Na]+	465.33392	221.1
[M+NH4]+	460.37852	224.9
[M+K]+	481.30786	212.2
[M-H]-	441.33742	215.9
[M+Na-2H]-	463.31937	213.8
[M]+	442.34415	216.0
[M]-	442.34525	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

214.6

[M+Na]+

465.33392

221.1

[M+NH4]+

460.37852

224.9

[M+K]+

481.30786

212.2

[M-H]-

441.33742

215.9

[M+Na-2H]-

463.31937

213.8

[M]+

442.34415

216.0

[M]-

442.34525

216.0

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

7-oxocholesteryl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe