PubChemLite - 4-carbamoyloxy-1-(3-(4-fluorophenoxy)propyl)-trans-decahydroquinoline (axial form) (C19H27FN2O4)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]2[C@@H](C1)[C@H](CC(N2NC(=O)O)CCCOC3=CC=C(C=C3)F)O

InChI

InChI=1S/C19H27FN2O4/c20-13-7-9-15(10-8-13)26-11-3-4-14-12-18(23)16-5-1-2-6-17(16)22(14)21-19(24)25/h7-10,14,16-18,21,23H,1-6,11-12H2,(H,24,25)/t14?,16-,17-,18+/m1/s1

InChIKey

DAKMLVVJCCEMRF-QDZFIJTISA-N

Compound name

[(4S,4aR,8aR)-2-[3-(4-fluorophenoxy)propyl]-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]carbamic acid

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]+	367.20278	186.0
[M+Na]+	389.18472	188.1
[M-H]-	365.18822	186.3
[M+NH4]+	384.22932	195.8
[M+K]+	405.15866	183.7
[M+H-H2O]+	349.19276	176.1
[M+HCOO]-	411.19370	196.6
[M+CH3COO]-	425.20935	214.9
[M+Na-2H]-	387.17017	185.0
[M]+	366.19495	179.4
[M]-	366.19605	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.20278

186.0

[M+Na]+

389.18472

188.1

[M-H]-

365.18822

186.3

[M+NH4]+

384.22932

195.8

[M+K]+

405.15866

183.7

[M+H-H2O]+

349.19276

176.1

[M+HCOO]-

411.19370

196.6

[M+CH3COO]-

425.20935

214.9

[M+Na-2H]-

387.17017

185.0

[M]+

366.19495

179.4

[M]-

366.19605

179.4

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

4-carbamoyloxy-1-(3-(4-fluorophenoxy)propyl)-trans-decahydroquinoline (axial form)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe