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]+	366.154736	178.0
[M+Na]+	388.136678	184.4
[M-H]-	364.140184	176.9
[M+NH4]+	383.181283	191.5
[M+K]+	404.110618	177.5
[M+H-H2O]+	348.144720	183.4
[M+HCOO]-	410.145661	186.6
[M+CH3COO]-	424.161311	193.8
[M+Na-2H]-	386.122126	180.8
[M]+	365.14691142	172.1
[M]-	365.14800858	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.154736

178.0

[M+Na]+

388.136678

184.4

[M-H]-

364.140184

176.9

[M+NH4]+

383.181283

191.5

[M+K]+

404.110618

177.5

[M+H-H2O]+

348.144720

183.4

[M+HCOO]-

410.145661

186.6

[M+CH3COO]-

424.161311

193.8

[M+Na-2H]-

386.122126

180.8

[M]+

365.14691142

172.1

[M]-

365.14800858

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