PubChemLite - Schembl30705090 (C22H27F3N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27F3N2O3/c1-14(2)18-13-30-21-9-10-26(12-17(21)7-8-19(28)27(18)21)20(29)11-15-3-5-16(6-4-15)22(23,24)25/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1

InChIKey

LSUGSWZEFNCPAK-DBXWQHBBSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-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]+	425.20468	202.9
[M+Na]+	447.18662	207.2
[M-H]-	423.19012	204.3
[M+NH4]+	442.23122	213.6
[M+K]+	463.16056	203.3
[M+H-H2O]+	407.19466	191.5
[M+HCOO]-	469.19560	206.7
[M+CH3COO]-	483.21125	226.5
[M+Na-2H]-	445.17207	199.1
[M]+	424.19685	195.5
[M]-	424.19795	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.20468

202.9

[M+Na]+

447.18662

207.2

[M-H]-

423.19012

204.3

[M+NH4]+

442.23122

213.6

[M+K]+

463.16056

203.3

[M+H-H2O]+

407.19466

191.5

[M+HCOO]-

469.19560

206.7

[M+CH3COO]-

483.21125

226.5

[M+Na-2H]-

445.17207

199.1

[M]+

424.19685

195.5

[M]-

424.19795

195.5

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

Schembl30705090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe