Promestriene (C22H32O2)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC)C

InChI

InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1

InChIKey

IUWKNLFTJBHTSD-AANPDWTMSA-N

Compound name

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

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]+	329.247506	183.4
[M+Na]+	351.229448	188.4
[M-H]-	327.232954	187.8
[M+NH4]+	346.274053	204.3
[M+K]+	367.203388	183.0
[M+H-H2O]+	311.237490	175.9
[M+HCOO]-	373.238431	196.3
[M+CH3COO]-	387.254081	192.7
[M+Na-2H]-	349.214896	183.7
[M]+	328.23968142	181.7
[M]-	328.24077858	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.247506

183.4

[M+Na]+

351.229448

188.4

[M-H]-

327.232954

187.8

[M+NH4]+

346.274053

204.3

[M+K]+

367.203388

183.0

[M+H-H2O]+

311.237490

175.9

[M+HCOO]-

373.238431

196.3

[M+CH3COO]-

387.254081

192.7

[M+Na-2H]-

349.214896

183.7

[M]+

328.23968142

181.7

[M]-

328.24077858

181.7

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

Promestriene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe