PubChemLite - Ns00117552 (C18H23NO7)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O

InChI

InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-

InChIKey

NPENPMDVCQGSSO-BASWHVEKSA-N

Compound name

(4Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-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]+	366.15474	178.0
[M+Na]+	388.13668	184.4
[M-H]-	364.14018	176.9
[M+NH4]+	383.18128	191.5
[M+K]+	404.11062	177.5
[M+H-H2O]+	348.14472	183.4
[M+HCOO]-	410.14566	186.6
[M+CH3COO]-	424.16131	193.8
[M+Na-2H]-	386.12213	180.8
[M]+	365.14691	172.1
[M]-	365.14801	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.15474

178.0

[M+Na]+

388.13668

184.4

[M-H]-

364.14018

176.9

[M+NH4]+

383.18128

191.5

[M+K]+

404.11062

177.5

[M+H-H2O]+

348.14472

183.4

[M+HCOO]-

410.14566

186.6

[M+CH3COO]-

424.16131

193.8

[M+Na-2H]-

386.12213

180.8

[M]+

365.14691

172.1

[M]-

365.14801

172.1

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

Ns00117552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe