PubChemLite - Chembl3580774 (C24H24F4N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C=N1)C2=CC=C3C(=O)N(CCN3C2=O)[C@@H](C)COC4=C(C=C(C=C4)F)[C@@H](C)C(F)(F)F

InChI

InChI=1S/C24H24F4N4O3/c1-14-11-30(13-29-14)19-5-6-20-23(34)31(8-9-32(20)22(19)33)15(2)12-35-21-7-4-17(25)10-18(21)16(3)24(26,27)28/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3/t15-,16+/m0/s1

InChIKey

XZFBQMFLEPCQCW-JKSUJKDBSA-N

Compound name

2-[(2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

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]+	493.18575	218.9
[M+Na]+	515.16769	227.7
[M-H]-	491.17119	219.8
[M+NH4]+	510.21229	223.3
[M+K]+	531.14163	220.4
[M+H-H2O]+	475.17573	204.2
[M+HCOO]-	537.17667	225.9
[M+CH3COO]-	551.19232	241.6
[M+Na-2H]-	513.15314	213.6
[M]+	492.17792	217.0
[M]-	492.17902	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.18575

218.9

[M+Na]+

515.16769

227.7

[M-H]-

491.17119

219.8

[M+NH4]+

510.21229

223.3

[M+K]+

531.14163

220.4

[M+H-H2O]+

475.17573

204.2

[M+HCOO]-

537.17667

225.9

[M+CH3COO]-

551.19232

241.6

[M+Na-2H]-

513.15314

213.6

[M]+

492.17792

217.0

[M]-

492.17902

217.0

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

Chembl3580774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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