PubChemLite - Ormeloxifene (C30H35NO3)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C

InChI

InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1

InChIKey

XZEUAXYWNKYKPL-URLMMPGGSA-N

Compound name

1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine

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]+	458.26898	216.8
[M+Na]+	480.25092	232.3
[M+NH4]+	475.29552	226.6
[M+K]+	496.22486	221.9
[M-H]-	456.25442	226.8
[M+Na-2H]-	478.23637	226.1
[M]+	457.26115	222.3
[M]-	457.26225	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.26898

216.8

[M+Na]+

480.25092

232.3

[M+NH4]+

475.29552

226.6

[M+K]+

496.22486

221.9

[M-H]-

456.25442

226.8

[M+Na-2H]-

478.23637

226.1

[M]+

457.26115

222.3

[M]-

457.26225

222.3

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

Ormeloxifene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe