PubChemLite - 19-norcholest-4-en-3-one (C26H42O)

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]2CCC4=CC(=O)CC[C@H]34)C

InChI

InChI=1S/C26H42O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h16-18,21-25H,5-15H2,1-4H3/t18-,21+,22-,23-,24-,25+,26-/m1/s1

InChIKey

GJQWMFNAGHAFDW-DNHZKMRASA-N

Compound name

(8R,9S,10R,13R,14S,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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]+	371.33086	200.0
[M+Na]+	393.31280	200.8
[M-H]-	369.31630	202.6
[M+NH4]+	388.35740	218.6
[M+K]+	409.28674	194.6
[M+H-H2O]+	353.32084	192.7
[M+HCOO]-	415.32178	206.3
[M+CH3COO]-	429.33743	224.5
[M+Na-2H]-	391.29825	193.6
[M]+	370.32303	193.0
[M]-	370.32413	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.33086

200.0

[M+Na]+

393.31280

200.8

[M-H]-

369.31630

202.6

[M+NH4]+

388.35740

218.6

[M+K]+

409.28674

194.6

[M+H-H2O]+

353.32084

192.7

[M+HCOO]-

415.32178

206.3

[M+CH3COO]-

429.33743

224.5

[M+Na-2H]-

391.29825

193.6

[M]+

370.32303

193.0

[M]-

370.32413

193.0

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

19-norcholest-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe