PubChemLite - Rintodestrant (C26H19FO5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)/C=C/C(=O)O)C)F

InChI

InChI=1S/C26H19FO5S/c1-14-11-17(27)12-15(2)23(14)24(31)26-25(20-9-6-18(28)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13,28H,1-2H3,(H,29,30)/b10-5+

InChIKey

KOAITBOFZOEDOC-BJMVGYQFSA-N

Compound name

(E)-3-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

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]+	463.10100	209.3
[M+Na]+	485.08294	218.6
[M-H]-	461.08644	217.4
[M+NH4]+	480.12754	219.8
[M+K]+	501.05688	211.7
[M+H-H2O]+	445.09098	200.8
[M+HCOO]-	507.09192	223.0
[M+CH3COO]-	521.10757	230.3
[M+Na-2H]-	483.06839	204.8
[M]+	462.09317	215.3
[M]-	462.09427	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.10100

209.3

[M+Na]+

485.08294

218.6

[M-H]-

461.08644

217.4

[M+NH4]+

480.12754

219.8

[M+K]+

501.05688

211.7

[M+H-H2O]+

445.09098

200.8

[M+HCOO]-

507.09192

223.0

[M+CH3COO]-

521.10757

230.3

[M+Na-2H]-

483.06839

204.8

[M]+

462.09317

215.3

[M]-

462.09427

215.3

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

Rintodestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe