PubChemLite - 4-methoxyestrone (C19H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O

InChI

InChI=1S/C19H24O3/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/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1

InChIKey

PUEXVLNGOBYUEW-BFDPJXHCSA-N

Compound name

(8R,9S,13S,14S)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

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]+	301.17983	171.1
[M+Na]+	323.16177	178.2
[M-H]-	299.16527	175.2
[M+NH4]+	318.20637	192.7
[M+K]+	339.13571	172.8
[M+H-H2O]+	283.16981	165.1
[M+HCOO]-	345.17075	184.0
[M+CH3COO]-	359.18640	181.5
[M+Na-2H]-	321.14722	172.5
[M]+	300.17200	168.1
[M]-	300.17310	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.17983

171.1

[M+Na]+

323.16177

178.2

[M-H]-

299.16527

175.2

[M+NH4]+

318.20637

192.7

[M+K]+

339.13571

172.8

[M+H-H2O]+

283.16981

165.1

[M+HCOO]-

345.17075

184.0

[M+CH3COO]-

359.18640

181.5

[M+Na-2H]-

321.14722

172.5

[M]+

300.17200

168.1

[M]-

300.17310

168.1

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

4-methoxyestrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe