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	180.4
[M+Na]+	333.18249	192.1
[M-H]-	309.18599	183.1
[M+NH4]+	328.22709	201.3
[M+K]+	349.15643	178.6
[M+H-H2O]+	293.19053	168.9
[M+HCOO]-	355.19147	188.2
[M+CH3COO]-	369.20712	189.0
[M+Na-2H]-	331.16794	181.3
[M]+	310.19272	172.0
[M]-	310.19382	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.20055

180.4

[M+Na]+

333.18249

192.1

[M-H]-

309.18599

183.1

[M+NH4]+

328.22709

201.3

[M+K]+

349.15643

178.6

[M+H-H2O]+

293.19053

168.9

[M+HCOO]-

355.19147

188.2

[M+CH3COO]-

369.20712

189.0

[M+Na-2H]-

331.16794

181.3

[M]+

310.19272

172.0

[M]-

310.19382

172.0

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

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