PubChemLite - Bitopertin (C21H20F7N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F

InChI

InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1

InChIKey

YUUGYIUSCYNSQR-LBPRGKRZSA-N

Compound name

[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

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]+	544.11354	207.8
[M+Na]+	566.09548	209.9
[M+NH4]+	561.14008	206.3
[M+K]+	582.06942	207.1
[M-H]-	542.09898	200.6
[M+Na-2H]-	564.08093	206.7
[M]+	543.10571	205.8
[M]-	543.10681	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.11354

207.8

[M+Na]+

566.09548

209.9

[M+NH4]+

561.14008

206.3

[M+K]+

582.06942

207.1

[M-H]-

542.09898

200.6

[M+Na-2H]-

564.08093

206.7

[M]+

543.10571

205.8

[M]-

543.10681

205.8

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

Bitopertin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe