PubChemLite - Galicaftor (C28H21F4NO7)

Structural Information

Molecular Formula

SMILES

C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)N[C@@H]4C[C@@H](OC5=C4C=CC(=C5)OC(F)F)C6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1

InChIKey

QVDYQHXNAQHIKH-TZIWHRDSSA-N

Compound name

4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic 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]+	560.13268	214.0
[M+Na]+	582.11462	222.0
[M-H]-	558.11812	223.7
[M+NH4]+	577.15922	215.7
[M+K]+	598.08856	222.1
[M+H-H2O]+	542.12266	203.6
[M+HCOO]-	604.12360	220.8
[M+CH3COO]-	618.13925	220.5
[M+Na-2H]-	580.10007	213.5
[M]+	559.12485	216.7
[M]-	559.12595	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.13268

214.0

[M+Na]+

582.11462

222.0

[M-H]-

558.11812

223.7

[M+NH4]+

577.15922

215.7

[M+K]+

598.08856

222.1

[M+H-H2O]+

542.12266

203.6

[M+HCOO]-

604.12360

220.8

[M+CH3COO]-

618.13925

220.5

[M+Na-2H]-

580.10007

213.5

[M]+

559.12485

216.7

[M]-

559.12595

216.7

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

Galicaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe