PubChemLite - Schembl30705152 (C23H29F3N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)C(=O)OCCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C23H29F3N2O4/c1-15(2)19-14-32-22-10-11-27(13-18(22)7-8-20(29)28(19)22)21(30)31-12-9-16-3-5-17(6-4-16)23(24,25)26/h3-6,15,18-19H,7-14H2,1-2H3/t18-,19-,22-/m1/s1

InChIKey

AHEOZMIOPUECST-WOIUINJBSA-N

Compound name

2-[4-(trifluoromethyl)phenyl]ethyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate

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]+	455.21523	210.0
[M+Na]+	477.19717	213.7
[M-H]-	453.20067	211.2
[M+NH4]+	472.24177	219.5
[M+K]+	493.17111	210.4
[M+H-H2O]+	437.20521	198.5
[M+HCOO]-	499.20615	213.6
[M+CH3COO]-	513.22180	230.9
[M+Na-2H]-	475.18262	206.1
[M]+	454.20740	204.3
[M]-	454.20850	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.21523

210.0

[M+Na]+

477.19717

213.7

[M-H]-

453.20067

211.2

[M+NH4]+

472.24177

219.5

[M+K]+

493.17111

210.4

[M+H-H2O]+

437.20521

198.5

[M+HCOO]-

499.20615

213.6

[M+CH3COO]-

513.22180

230.9

[M+Na-2H]-

475.18262

206.1

[M]+

454.20740

204.3

[M]-

454.20850

204.3

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

Schembl30705152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe