PubChemLite - 4alpha-methyl-5alpha-cholesta-8,24-dien-3-one (C28H44O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C

InChI

InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1

InChIKey

DBPZYKHQDWKORQ-SINUOACOSA-N

Compound name

(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-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]+	397.34648	206.1
[M+Na]+	419.32842	214.2
[M+NH4]+	414.37302	217.9
[M+K]+	435.30236	203.6
[M-H]-	395.33192	208.8
[M+Na-2H]-	417.31387	206.5
[M]+	396.33865	208.2
[M]-	396.33975	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.34648

206.1

[M+Na]+

419.32842

214.2

[M+NH4]+

414.37302

217.9

[M+K]+

435.30236

203.6

[M-H]-

395.33192

208.8

[M+Na-2H]-

417.31387

206.5

[M]+

396.33865

208.2

[M]-

396.33975

208.2

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

4alpha-methyl-5alpha-cholesta-8,24-dien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe