PubChemLite - 2-hydroxy mestranol (C21H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=C(C=C34)O)OC

InChI

InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-19(24-3)18(22)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14-,15+,17-,20-,21-/m0/s1

InChIKey

SKJZENPUQVKMJH-PVHGPHFFSA-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]phenanthrene-2,17-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]+	327.19548	183.6
[M+Na]+	349.17742	195.5
[M-H]-	325.18092	185.5
[M+NH4]+	344.22202	203.5
[M+K]+	365.15136	182.4
[M+H-H2O]+	309.18546	172.9
[M+HCOO]-	371.18640	190.2
[M+CH3COO]-	385.20205	191.8
[M+Na-2H]-	347.16287	184.1
[M]+	326.18765	175.5
[M]-	326.18875	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19548

183.6

[M+Na]+

349.17742

195.5

[M-H]-

325.18092

185.5

[M+NH4]+

344.22202

203.5

[M+K]+

365.15136

182.4

[M+H-H2O]+

309.18546

172.9

[M+HCOO]-

371.18640

190.2

[M+CH3COO]-

385.20205

191.8

[M+Na-2H]-

347.16287

184.1

[M]+

326.18765

175.5

[M]-

326.18875

175.5

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

2-hydroxy mestranol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe