PubChemLite - Schembl30705120 (C21H27F3N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2C[C@H](CC3)NC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C21H27F3N2O2/c1-13(2)18-12-28-20-10-9-17(11-15(20)5-8-19(27)26(18)20)25-16-6-3-14(4-7-16)21(22,23)24/h3-4,6-7,13,15,17-18,25H,5,8-12H2,1-2H3/t15-,17+,18-,20-/m1/s1

InChIKey

KFUSTVIMNUEZQQ-MJKGWSOKSA-N

Compound name

(3S,7aR,9S,11aR)-3-propan-2-yl-9-[4-(trifluoromethyl)anilino]-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-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]+	397.20973	195.3
[M+Na]+	419.19167	199.5
[M-H]-	395.19517	198.1
[M+NH4]+	414.23627	208.5
[M+K]+	435.16561	195.2
[M+H-H2O]+	379.19971	184.5
[M+HCOO]-	441.20065	202.5
[M+CH3COO]-	455.21630	224.3
[M+Na-2H]-	417.17712	193.8
[M]+	396.20190	186.4
[M]-	396.20300	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20973

195.3

[M+Na]+

419.19167

199.5

[M-H]-

395.19517

198.1

[M+NH4]+

414.23627

208.5

[M+K]+

435.16561

195.2

[M+H-H2O]+

379.19971

184.5

[M+HCOO]-

441.20065

202.5

[M+CH3COO]-

455.21630

224.3

[M+Na-2H]-

417.17712

193.8

[M]+

396.20190

186.4

[M]-

396.20300

186.4

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

Schembl30705120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe