PubChemLite - 4-methoxyestradiol (C19H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O

InChI

InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

InChIKey

BCWZIZLVBYHFES-PYEWSWHRSA-N

Compound name

(8R,9S,13S,14S,17S)-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-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]+	303.19548	172.5
[M+Na]+	325.17742	179.0
[M-H]-	301.18092	175.3
[M+NH4]+	320.22202	193.4
[M+K]+	341.15136	173.4
[M+H-H2O]+	285.18546	166.8
[M+HCOO]-	347.18640	183.7
[M+CH3COO]-	361.20205	182.2
[M+Na-2H]-	323.16287	173.6
[M]+	302.18765	168.5
[M]-	302.18875	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.19548

172.5

[M+Na]+

325.17742

179.0

[M-H]-

301.18092

175.3

[M+NH4]+

320.22202

193.4

[M+K]+

341.15136

173.4

[M+H-H2O]+

285.18546

166.8

[M+HCOO]-

347.18640

183.7

[M+CH3COO]-

361.20205

182.2

[M+Na-2H]-

323.16287

173.6

[M]+

302.18765

168.5

[M]-

302.18875

168.5

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

4-methoxyestradiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe