PubChemLite - Cedirogant (C24H20Cl3F3N2O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC(=O)O)C(=O)C2=C(C(=C(C=C2)Cl)CN3C=CC4=CC(=CC(=C43)Cl)C(F)(F)F)Cl

InChI

InChI=1S/C24H20Cl3F3N2O3/c25-18-2-1-16(23(35)31-6-3-13(4-7-31)9-20(33)34)21(27)17(18)12-32-8-5-14-10-15(24(28,29)30)11-19(26)22(14)32/h1-2,5,8,10-11,13H,3-4,6-7,9,12H2,(H,33,34)

InChIKey

MNEOHCYSHVKLIC-UHFFFAOYSA-N

Compound name

2-[1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic 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]+	547.05641	218.0
[M+Na]+	569.03835	227.5
[M-H]-	545.04185	219.5
[M+NH4]+	564.08295	224.5
[M+K]+	585.01229	218.6
[M+H-H2O]+	529.04639	207.3
[M+HCOO]-	591.04733	213.3
[M+CH3COO]-	605.06298	241.4
[M+Na-2H]-	567.02380	211.7
[M]+	546.04858	219.4
[M]-	546.04968	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.05641

218.0

[M+Na]+

569.03835

227.5

[M-H]-

545.04185

219.5

[M+NH4]+

564.08295

224.5

[M+K]+

585.01229

218.6

[M+H-H2O]+

529.04639

207.3

[M+HCOO]-

591.04733

213.3

[M+CH3COO]-

605.06298

241.4

[M+Na-2H]-

567.02380

211.7

[M]+

546.04858

219.4

[M]-

546.04968

219.4

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

Cedirogant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe