PubChemLite - Ly2940094 (C22H23ClF2N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO

InChI

InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3

InChIKey

NKQHBJNRBKHUQR-UHFFFAOYSA-N

Compound name

[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methanol

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]+	481.12712	205.7
[M+Na]+	503.10906	217.6
[M-H]-	479.11256	211.0
[M+NH4]+	498.15366	216.9
[M+K]+	519.08300	210.5
[M+H-H2O]+	463.11710	195.0
[M+HCOO]-	525.11804	207.6
[M+CH3COO]-	539.13369	213.6
[M+Na-2H]-	501.09451	202.0
[M]+	480.11929	207.9
[M]-	480.12039	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12712

205.7

[M+Na]+

503.10906

217.6

[M-H]-

479.11256

211.0

[M+NH4]+

498.15366

216.9

[M+K]+

519.08300

210.5

[M+H-H2O]+

463.11710

195.0

[M+HCOO]-

525.11804

207.6

[M+CH3COO]-

539.13369

213.6

[M+Na-2H]-

501.09451

202.0

[M]+

480.11929

207.9

[M]-

480.12039

207.9

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

Ly2940094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe