PubChemLite - Schembl30705111 (C22H29F3N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)S(=O)(=O)CCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H29F3N2O4S/c1-15(2)19-14-31-21-10-11-26(13-18(21)7-8-20(28)27(19)21)32(29,30)12-9-16-3-5-17(6-4-16)22(23,24)25/h3-6,15,18-19H,7-14H2,1-2H3/t18-,19-,21-/m1/s1

InChIKey

PVCCJSSHISVIDC-SFHLNBCPSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]-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]+	475.18730	210.0
[M+Na]+	497.16924	214.8
[M-H]-	473.17274	211.2
[M+NH4]+	492.21384	219.5
[M+K]+	513.14318	211.3
[M+H-H2O]+	457.17728	200.4
[M+HCOO]-	519.17822	209.4
[M+CH3COO]-	533.19387	231.7
[M+Na-2H]-	495.15469	208.4
[M]+	474.17947	206.6
[M]-	474.18057	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18730

210.0

[M+Na]+

497.16924

214.8

[M-H]-

473.17274

211.2

[M+NH4]+

492.21384

219.5

[M+K]+

513.14318

211.3

[M+H-H2O]+

457.17728

200.4

[M+HCOO]-

519.17822

209.4

[M+CH3COO]-

533.19387

231.7

[M+Na-2H]-

495.15469

208.4

[M]+

474.17947

206.6

[M]-

474.18057

206.6

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

Schembl30705111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe