Anagestone (C22H34O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CCCC4)C

InChI

InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1

InChIKey

GAIHSQSRHYQICG-DACBVQKSSA-N

Compound name

1-[(6S,8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]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]+	331.263176	184.5
[M+Na]+	353.245118	189.6
[M-H]-	329.248624	187.5
[M+NH4]+	348.289723	208.4
[M+K]+	369.219058	183.7
[M+H-H2O]+	313.253160	178.5
[M+HCOO]-	375.254101	192.1
[M+CH3COO]-	389.269751	192.9
[M+Na-2H]-	351.230566	183.7
[M]+	330.25535142	177.9
[M]-	330.25644858	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.263176

184.5

[M+Na]+

353.245118

189.6

[M-H]-

329.248624

187.5

[M+NH4]+

348.289723

208.4

[M+K]+

369.219058

183.7

[M+H-H2O]+

313.253160

178.5

[M+HCOO]-

375.254101

192.1

[M+CH3COO]-

389.269751

192.9

[M+Na-2H]-

351.230566

183.7

[M]+

330.25535142

177.9

[M]-

330.25644858

177.9

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

Anagestone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe