4-nitroestrone 3-methyl ether (C19H23NO4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OC

InChI

InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1

InChIKey

QDFCXLJPTBSDPF-BFDPJXHCSA-N

Compound name

(8R,9S,13S,14S)-3-methoxy-13-methyl-4-nitro-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]+	330.169996	176.5
[M+Na]+	352.151938	181.6
[M-H]-	328.155444	181.5
[M+NH4]+	347.196543	196.1
[M+K]+	368.125878	173.2
[M+H-H2O]+	312.159980	174.4
[M+HCOO]-	374.160921	191.4
[M+CH3COO]-	388.176571	206.2
[M+Na-2H]-	350.137386	180.2
[M]+	329.16217142	172.5
[M]-	329.16326858	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.169996

176.5

[M+Na]+

352.151938

181.6

[M-H]-

328.155444

181.5

[M+NH4]+

347.196543

196.1

[M+K]+

368.125878

173.2

[M+H-H2O]+

312.159980

174.4

[M+HCOO]-

374.160921

191.4

[M+CH3COO]-

388.176571

206.2

[M+Na-2H]-

350.137386

180.2

[M]+

329.16217142

172.5

[M]-

329.16326858

172.5

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

4-nitroestrone 3-methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe