PubChemLite - Schembl26933948 (C22H27F5N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27F5N2O2/c1-14(2)18-12-31-21-9-10-28(11-17(21)7-8-19(30)29(18)21)13-20(23,24)15-3-5-16(6-4-15)22(25,26)27/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1

InChIKey

ODDDNOFTQJJLJZ-DBXWQHBBSA-N

Compound name

(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-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]+	447.20656	208.3
[M+Na]+	469.18850	213.3
[M-H]-	445.19200	207.2
[M+NH4]+	464.23310	218.2
[M+K]+	485.16244	208.4
[M+H-H2O]+	429.19654	195.4
[M+HCOO]-	491.19748	209.0
[M+CH3COO]-	505.21313	230.6
[M+Na-2H]-	467.17395	205.3
[M]+	446.19873	197.9
[M]-	446.19983	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20656

208.3

[M+Na]+

469.18850

213.3

[M-H]-

445.19200

207.2

[M+NH4]+

464.23310

218.2

[M+K]+

485.16244

208.4

[M+H-H2O]+

429.19654

195.4

[M+HCOO]-

491.19748

209.0

[M+CH3COO]-

505.21313

230.6

[M+Na-2H]-

467.17395

205.3

[M]+

446.19873

197.9

[M]-

446.19983

197.9

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

Schembl26933948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe