PubChemLite - Elacestrant (C30H38N2O2)

Structural Information

Molecular Formula

SMILES

CCNCCC1=CC=C(C=C1)CN(CC)C2=C(C=CC(=C2)OC)[C@@H]3CCC4=C(C3)C=CC(=C4)O

InChI

InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1

InChIKey

SIFNOOUKXBRGGB-AREMUKBSSA-N

Compound name

(6R)-6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

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]+	459.30061	217.0
[M+Na]+	481.28255	219.1
[M-H]-	457.28605	225.6
[M+NH4]+	476.32715	225.3
[M+K]+	497.25649	213.1
[M+H-H2O]+	441.29059	205.2
[M+HCOO]-	503.29153	235.0
[M+CH3COO]-	517.30718	244.5
[M+Na-2H]-	479.26800	216.3
[M]+	458.29278	217.2
[M]-	458.29388	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.30061

217.0

[M+Na]+

481.28255

219.1

[M-H]-

457.28605

225.6

[M+NH4]+

476.32715

225.3

[M+K]+

497.25649

213.1

[M+H-H2O]+

441.29059

205.2

[M+HCOO]-

503.29153

235.0

[M+CH3COO]-

517.30718

244.5

[M+Na-2H]-

479.26800

216.3

[M]+

458.29278

217.2

[M]-

458.29388

217.2

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

Elacestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe