PubChemLite - Monocrotaline n-oxide (C16H23NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]

InChI

InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1

InChIKey

LHVAZUAALQTANZ-ANYXPJNNSA-N

Compound name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

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]+	342.15474	171.0
[M+Na]+	364.13668	179.0
[M+NH4]+	359.18128	179.6
[M+K]+	380.11062	176.9
[M-H]-	340.14018	172.0
[M+Na-2H]-	362.12213	171.4
[M]+	341.14691	172.2
[M]-	341.14801	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.15474

171.0

[M+Na]+

364.13668

179.0

[M+NH4]+

359.18128

179.6

[M+K]+

380.11062

176.9

[M-H]-

340.14018

172.0

[M+Na-2H]-

362.12213

171.4

[M]+

341.14691

172.2

[M]-

341.14801

172.2

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

Monocrotaline n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe