PubChemLite - Chembl103899 (C18H22F2N4O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC[C@H]1CC(=NO1)C2=CC(=C(C(=C2)F)N3CCN(CC3)C(=O)CO)F

InChI

InChI=1S/C18H22F2N4O4/c1-11(26)21-9-13-8-16(22-28-13)12-6-14(19)18(15(20)7-12)24-4-2-23(3-5-24)17(27)10-25/h6-7,13,25H,2-5,8-10H2,1H3,(H,21,26)/t13-/m1/s1

InChIKey

WPARTNAOUNGZRW-CYBMUJFWSA-N

Compound name

N-[[(5R)-3-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

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]+	397.16820	193.2
[M+Na]+	419.15014	198.2
[M-H]-	395.15364	195.6
[M+NH4]+	414.19474	199.4
[M+K]+	435.12408	194.6
[M+H-H2O]+	379.15818	181.3
[M+HCOO]-	441.15912	204.2
[M+CH3COO]-	455.17477	221.0
[M+Na-2H]-	417.13559	188.8
[M]+	396.16037	188.7
[M]-	396.16147	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16820

193.2

[M+Na]+

419.15014

198.2

[M-H]-

395.15364

195.6

[M+NH4]+

414.19474

199.4

[M+K]+

435.12408

194.6

[M+H-H2O]+

379.15818

181.3

[M+HCOO]-

441.15912

204.2

[M+CH3COO]-

455.17477

221.0

[M+Na-2H]-

417.13559

188.8

[M]+

396.16037

188.7

[M]-

396.16147

188.7

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

Chembl103899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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