CID 9883933

Gabapentin enacarbil

Structural Information

Molecular Formula
C16H27NO6
SMILES
CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O
InChI
InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKey
TZDUHAJSIBHXDL-UHFFFAOYSA-N
Compound name
2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

83
References

1201
Patents

329.18384 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.19112 178.5
[M+Na]+ 352.17306 178.9
[M-H]- 328.17656 178.6
[M+NH4]+ 347.21766 192.4
[M+K]+ 368.14700 179.8
[M+H-H2O]+ 312.18110 172.7
[M+HCOO]- 374.18204 192.7
[M+CH3COO]- 388.19769 208.0
[M+Na-2H]- 350.15851 175.7
[M]+ 329.18329 177.6
[M]- 329.18439 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe