PubChemLite - Schembl30705105 (C20H27FN2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H27FN2O2/c1-14(2)18-13-25-20-9-10-22(11-15-3-6-17(21)7-4-15)12-16(20)5-8-19(24)23(18)20/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/t16-,18-,20-/m1/s1

InChIKey

NSKSCSZGEMPEKI-YVWKXTFCSA-N

Compound name

(3S,7aR,11aR)-9-[(4-fluorophenyl)methyl]-3-propan-2-yl-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]+	347.21294	185.6
[M+Na]+	369.19488	190.3
[M-H]-	345.19838	189.7
[M+NH4]+	364.23948	199.7
[M+K]+	385.16882	186.4
[M+H-H2O]+	329.20292	175.0
[M+HCOO]-	391.20386	194.5
[M+CH3COO]-	405.21951	193.6
[M+Na-2H]-	367.18033	183.4
[M]+	346.20511	180.0
[M]-	346.20621	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.21294

185.6

[M+Na]+

369.19488

190.3

[M-H]-

345.19838

189.7

[M+NH4]+

364.23948

199.7

[M+K]+

385.16882

186.4

[M+H-H2O]+

329.20292

175.0

[M+HCOO]-

391.20386

194.5

[M+CH3COO]-

405.21951

193.6

[M+Na-2H]-

367.18033

183.4

[M]+

346.20511

180.0

[M]-

346.20621

180.0

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

Schembl30705105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe