Enestebol (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C(C(=O)C=C[C@]34C)O

InChI

InChI=1S/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

InChIKey

XMPHGFYWQPUCAG-XMUHMHRVSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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]+	317.211136	177.1
[M+Na]+	339.193078	184.9
[M-H]-	315.196584	179.9
[M+NH4]+	334.237683	201.3
[M+K]+	355.167018	178.6
[M+H-H2O]+	299.201120	171.8
[M+HCOO]-	361.202061	186.5
[M+CH3COO]-	375.217711	186.7
[M+Na-2H]-	337.178526	179.0
[M]+	316.20331142	172.3
[M]-	316.20440858	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

177.1

[M+Na]+

339.193078

184.9

[M-H]-

315.196584

179.9

[M+NH4]+

334.237683

201.3

[M+K]+

355.167018

178.6

[M+H-H2O]+

299.201120

171.8

[M+HCOO]-

361.202061

186.5

[M+CH3COO]-

375.217711

186.7

[M+Na-2H]-

337.178526

179.0

[M]+

316.20331142

172.3

[M]-

316.20440858

172.3

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

Enestebol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe