CID 2474

Bupivacaine

Structural Information

Molecular Formula
C18H28N2O
SMILES
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
InChI
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
InChIKey
LEBVLXFERQHONN-UHFFFAOYSA-N
Compound name
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

15809
References

52854
Patents

288.22015 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.22743 173.1
[M+Na]+ 311.20937 176.8
[M-H]- 287.21287 177.2
[M+NH4]+ 306.25397 187.1
[M+K]+ 327.18331 172.9
[M+H-H2O]+ 271.21741 164.3
[M+HCOO]- 333.21835 190.9
[M+CH3COO]- 347.23400 207.5
[M+Na-2H]- 309.19482 173.0
[M]+ 288.21960 170.2
[M]- 288.22070 170.2
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