PubChemLite - Gpr183 antagonist-2 (C20H18F2N4O5)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(C=N1)C(=O)N2CCN(CC2)C(=O)/C=C/C3=CC4=C(C=C3)OC(O4)(F)F

InChI

InChI=1S/C20H18F2N4O5/c1-29-19-23-11-14(12-24-19)18(28)26-8-6-25(7-9-26)17(27)5-3-13-2-4-15-16(10-13)31-20(21,22)30-15/h2-5,10-12H,6-9H2,1H3/b5-3+

InChIKey

VLODLHKKDGGSJO-HWKANZROSA-N

Compound name

(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

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]+	433.13178	200.0
[M+Na]+	455.11372	207.2
[M-H]-	431.11722	203.7
[M+NH4]+	450.15832	205.2
[M+K]+	471.08766	204.5
[M+H-H2O]+	415.12176	186.9
[M+HCOO]-	477.12270	208.3
[M+CH3COO]-	491.13835	207.0
[M+Na-2H]-	453.09917	198.8
[M]+	432.12395	198.9
[M]-	432.12505	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.13178

200.0

[M+Na]+

455.11372

207.2

[M-H]-

431.11722

203.7

[M+NH4]+

450.15832

205.2

[M+K]+

471.08766

204.5

[M+H-H2O]+

415.12176

186.9

[M+HCOO]-

477.12270

208.3

[M+CH3COO]-

491.13835

207.0

[M+Na-2H]-

453.09917

198.8

[M]+

432.12395

198.9

[M]-

432.12505

198.9

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

Gpr183 antagonist-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe