PubChemLite - Mestranol (C21H26O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC

InChI

InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

InChIKey

IMSSROKUHAOUJS-MJCUULBUSA-N

Compound name

(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

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]+	311.20055	175.8
[M+Na]+	333.18249	186.7
[M+NH4]+	328.22709	184.4
[M+K]+	349.15643	173.8
[M-H]-	309.18599	170.6
[M+Na-2H]-	331.16794	176.8
[M]+	310.19272	175.4
[M]-	310.19382	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.20055

175.8

[M+Na]+

333.18249

186.7

[M+NH4]+

328.22709

184.4

[M+K]+

349.15643

173.8

[M-H]-

309.18599

170.6

[M+Na-2H]-

331.16794

176.8

[M]+

310.19272

175.4

[M]-

310.19382

175.4

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

Mestranol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe