PubChemLite - 18-homoestriol (C19H26O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H26O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(19)10-17(21)18(19)22/h4,6,9,14-18,20-22H,2-3,5,7-8,10H2,1H3/t14-,15-,16+,17-,18+,19+/m1/s1

InChIKey

KMVJBESLNMZCAQ-QKDSSNGWSA-N

Compound name

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

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]+	303.19548	172.7
[M+Na]+	325.17742	178.8
[M-H]-	301.18092	174.1
[M+NH4]+	320.22202	192.9
[M+K]+	341.15136	172.4
[M+H-H2O]+	285.18546	167.4
[M+HCOO]-	347.18640	182.4
[M+CH3COO]-	361.20205	181.7
[M+Na-2H]-	323.16287	173.5
[M]+	302.18765	167.0
[M]-	302.18875	167.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.19548

172.7

[M+Na]+

325.17742

178.8

[M-H]-

301.18092

174.1

[M+NH4]+

320.22202

192.9

[M+K]+

341.15136

172.4

[M+H-H2O]+

285.18546

167.4

[M+HCOO]-

347.18640

182.4

[M+CH3COO]-

361.20205

181.7

[M+Na-2H]-

323.16287

173.5

[M]+

302.18765

167.0

[M]-

302.18875

167.0

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

18-homoestriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe