PubChemLite - Chembl5202255 (C20H26F3N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CN=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H26F3N3O2/c1-13(2)16-12-28-19-7-8-25(11-15(19)4-6-18(27)26(16)19)10-14-3-5-17(24-9-14)20(21,22)23/h3,5,9,13,15-16H,4,6-8,10-12H2,1-2H3/t15-,16-,19-/m1/s1

InChIKey

SSCSXGXGTCGKOK-GPMSIDNRSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-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]+	398.20500	197.6
[M+Na]+	420.18694	202.9
[M-H]-	396.19044	197.8
[M+NH4]+	415.23154	208.2
[M+K]+	436.16088	198.5
[M+H-H2O]+	380.19498	185.0
[M+HCOO]-	442.19592	201.3
[M+CH3COO]-	456.21157	221.6
[M+Na-2H]-	418.17239	195.2
[M]+	397.19717	189.9
[M]-	397.19827	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.20500

197.6

[M+Na]+

420.18694

202.9

[M-H]-

396.19044

197.8

[M+NH4]+

415.23154

208.2

[M+K]+

436.16088

198.5

[M+H-H2O]+

380.19498

185.0

[M+HCOO]-

442.19592

201.3

[M+CH3COO]-

456.21157

221.6

[M+Na-2H]-

418.17239

195.2

[M]+

397.19717

189.9

[M]-

397.19827

189.9

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

Chembl5202255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe