PubChemLite - Schembl30705146 (C23H29F3N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H29F3N2O3/c1-15(2)19-14-31-22-11-12-27(13-18(22)8-10-21(30)28(19)22)20(29)9-5-16-3-6-17(7-4-16)23(24,25)26/h3-4,6-7,15,18-19H,5,8-14H2,1-2H3/t18-,19-,22-/m1/s1

InChIKey

CHYZOYFVQYQSBJ-WOIUINJBSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[3-[4-(trifluoromethyl)phenyl]propanoyl]-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]+	439.22028	207.3
[M+Na]+	461.20222	211.2
[M-H]-	437.20572	208.5
[M+NH4]+	456.24682	217.5
[M+K]+	477.17616	207.1
[M+H-H2O]+	421.21026	195.8
[M+HCOO]-	483.21120	210.8
[M+CH3COO]-	497.22685	229.4
[M+Na-2H]-	459.18767	203.1
[M]+	438.21245	200.2
[M]-	438.21355	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.22028

207.3

[M+Na]+

461.20222

211.2

[M-H]-

437.20572

208.5

[M+NH4]+

456.24682

217.5

[M+K]+

477.17616

207.1

[M+H-H2O]+

421.21026

195.8

[M+HCOO]-

483.21120

210.8

[M+CH3COO]-

497.22685

229.4

[M+Na-2H]-

459.18767

203.1

[M]+

438.21245

200.2

[M]-

438.21355

200.2

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

Schembl30705146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe