Cyclopregnol (C21H32O2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)O)C

InChI

InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18-,19-,20-,21+/m1/s1

InChIKey

UGIARLNNAPRCPF-DTDSOPBBSA-N

Compound name

1-[(1S,2R,5R,7R,8R,10S,11S,14S,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone

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]+	317.24751	179.6
[M+Na]+	339.22945	187.0
[M-H]-	315.23295	184.7
[M+NH4]+	334.27405	201.0
[M+K]+	355.20339	181.3
[M+H-H2O]+	299.23749	176.1
[M+HCOO]-	361.23843	186.6
[M+CH3COO]-	375.25408	188.5
[M+Na-2H]-	337.21490	178.0
[M]+	316.23968	177.6
[M]-	316.24078	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.24751

179.6

[M+Na]+

339.22945

187.0

[M-H]-

315.23295

184.7

[M+NH4]+

334.27405

201.0

[M+K]+

355.20339

181.3

[M+H-H2O]+

299.23749

176.1

[M+HCOO]-

361.23843

186.6

[M+CH3COO]-

375.25408

188.5

[M+Na-2H]-

337.21490

178.0

[M]+

316.23968

177.6

[M]-

316.24078

177.6

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

Cyclopregnol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe