PubChemLite - Pregabalin naproxencarbil (C25H33NO7)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O[C@@H](C)OC(=O)NC[C@@H](CC(C)C)CC(=O)O

InChI

InChI=1S/C25H33NO7/c1-15(2)10-18(11-23(27)28)14-26-25(30)33-17(4)32-24(29)16(3)19-6-7-21-13-22(31-5)9-8-20(21)12-19/h6-9,12-13,15-18H,10-11,14H2,1-5H3,(H,26,30)(H,27,28)/t16-,17+,18-/m0/s1

InChIKey

MPJMWXDJLRIVPO-KSZLIROESA-N

Compound name

(3S)-3-[[[(1R)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]carbonylamino]methyl]-5-methylhexanoic 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]+	460.23298	211.4
[M+Na]+	482.21492	211.7
[M-H]-	458.21842	212.6
[M+NH4]+	477.25952	219.0
[M+K]+	498.18886	211.9
[M+H-H2O]+	442.22296	203.1
[M+HCOO]-	504.22390	224.7
[M+CH3COO]-	518.23955	238.0
[M+Na-2H]-	480.20037	205.5
[M]+	459.22515	217.2
[M]-	459.22625	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.23298

211.4

[M+Na]+

482.21492

211.7

[M-H]-

458.21842

212.6

[M+NH4]+

477.25952

219.0

[M+K]+

498.18886

211.9

[M+H-H2O]+

442.22296

203.1

[M+HCOO]-

504.22390

224.7

[M+CH3COO]-

518.23955

238.0

[M+Na-2H]-

480.20037

205.5

[M]+

459.22515

217.2

[M]-

459.22625

217.2

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

Pregabalin naproxencarbil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe