M9t8zy9fs9 (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)COC

InChI

InChI=1S/C20H28O3/c1-20-8-7-15-14-4-3-13(21)10-16(14)12(11-23-2)9-17(15)18(20)5-6-19(20)22/h3-4,10,12,15,17-19,21-22H,5-9,11H2,1-2H3/t12-,15+,17+,18-,19-,20-/m0/s1

InChIKey

IWGSIBVXIPLFAD-BGSZODNUSA-N

Compound name

(6R,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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	177.0
[M+Na]+	339.193078	183.0
[M-H]-	315.196584	179.6
[M+NH4]+	334.237683	197.4
[M+K]+	355.167018	177.2
[M+H-H2O]+	299.201120	171.2
[M+HCOO]-	361.202061	187.9
[M+CH3COO]-	375.217711	186.2
[M+Na-2H]-	337.178526	177.6
[M]+	316.20331142	173.3
[M]-	316.20440858	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

177.0

[M+Na]+

339.193078

183.0

[M-H]-

315.196584

179.6

[M+NH4]+

334.237683

197.4

[M+K]+

355.167018

177.2

[M+H-H2O]+

299.201120

171.2

[M+HCOO]-

361.202061

187.9

[M+CH3COO]-

375.217711

186.2

[M+Na-2H]-

337.178526

177.6

[M]+

316.20331142

173.3

[M]-

316.20440858

173.3

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

M9t8zy9fs9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe