Benzoylecgonine (C16H19NO4)

Structural Information

Molecular Formula

SMILES

CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

InChIKey

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Compound name

(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic 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]+	290.138676	166.3
[M+Na]+	312.120618	171.4
[M-H]-	288.124124	169.1
[M+NH4]+	307.165223	182.9
[M+K]+	328.094558	168.5
[M+H-H2O]+	272.128660	159.5
[M+HCOO]-	334.129601	180.8
[M+CH3COO]-	348.145251	199.6
[M+Na-2H]-	310.106066	166.1
[M]+	289.13085142	164.7
[M]-	289.13194858	164.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

290.138676

166.3

[M+Na]+

312.120618

171.4

[M-H]-

288.124124

169.1

[M+NH4]+

307.165223

182.9

[M+K]+

328.094558

168.5

[M+H-H2O]+

272.128660

159.5

[M+HCOO]-

334.129601

180.8

[M+CH3COO]-

348.145251

199.6

[M+Na-2H]-

310.106066

166.1

[M]+

289.13085142

164.7

[M]-

289.13194858

164.7

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

Benzoylecgonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe