PubChemLite - Trans-cinnamoylcocaine (C19H23NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14-,15+,16-,18+/m0/s1

InChIKey

MQIXMJWNEKUAOZ-UYCDZTDFSA-N

Compound name

methyl (1R,2R,3S,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate

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]+	330.17000	179.1
[M+Na]+	352.15194	183.8
[M-H]-	328.15544	182.8
[M+NH4]+	347.19654	194.8
[M+K]+	368.12588	180.4
[M+H-H2O]+	312.15998	171.5
[M+HCOO]-	374.16092	194.3
[M+CH3COO]-	388.17657	208.8
[M+Na-2H]-	350.13739	177.7
[M]+	329.16217	179.5
[M]-	329.16327	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.17000

179.1

[M+Na]+

352.15194

183.8

[M-H]-

328.15544

182.8

[M+NH4]+

347.19654

194.8

[M+K]+

368.12588

180.4

[M+H-H2O]+

312.15998

171.5

[M+HCOO]-

374.16092

194.3

[M+CH3COO]-

388.17657

208.8

[M+Na-2H]-

350.13739

177.7

[M]+

329.16217

179.5

[M]-

329.16327

179.5

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

Trans-cinnamoylcocaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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