PubChemLite - 24-methylenecholesterol (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

INDVLXYUCBVVKW-PXBBAZSNSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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	207.1
[M+Na]+	421.34408	213.8
[M+NH4]+	416.38868	218.6
[M+K]+	437.31802	204.1
[M-H]-	397.34758	209.1
[M+Na-2H]-	419.32953	206.8
[M]+	398.35431	208.7
[M]-	398.35541	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

207.1

[M+Na]+

421.34408

213.8

[M+NH4]+

416.38868

218.6

[M+K]+

437.31802

204.1

[M-H]-

397.34758

209.1

[M+Na-2H]-

419.32953

206.8

[M]+

398.35431

208.7

[M]-

398.35541

208.7

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

24-methylenecholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe