PubChemLite - Palazestrant (C28H36FN3O)

Structural Information

Molecular Formula

SMILES

CCCN1CC(C1)OC2=CC=C(C=C2)[C@@H]3C4=C(C[C@H](N3CC(C)(C)F)C)C5=CC=CC=C5N4

InChI

InChI=1S/C28H36FN3O/c1-5-14-31-16-22(17-31)33-21-12-10-20(11-13-21)27-26-24(23-8-6-7-9-25(23)30-26)15-19(2)32(27)18-28(3,4)29/h6-13,19,22,27,30H,5,14-18H2,1-4H3/t19-,27-/m1/s1

InChIKey

LBSFUBLFDCAEKV-XHCCPWGMSA-N

Compound name

(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

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]+	450.29152	217.8
[M+Na]+	472.27346	223.1
[M-H]-	448.27696	221.6
[M+NH4]+	467.31806	219.8
[M+K]+	488.24740	217.8
[M+H-H2O]+	432.28150	200.8
[M+HCOO]-	494.28244	226.0
[M+CH3COO]-	508.29809	223.2
[M+Na-2H]-	470.25891	214.6
[M]+	449.28369	225.4
[M]-	449.28479	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.29152

217.8

[M+Na]+

472.27346

223.1

[M-H]-

448.27696

221.6

[M+NH4]+

467.31806

219.8

[M+K]+

488.24740

217.8

[M+H-H2O]+

432.28150

200.8

[M+HCOO]-

494.28244

226.0

[M+CH3COO]-

508.29809

223.2

[M+Na-2H]-

470.25891

214.6

[M]+

449.28369

225.4

[M]-

449.28479

225.4

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

Palazestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe