PubChemLite - Ns00117638 (C18H23NO7)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CC(=C)C(C(=O)OCC2=CC(N3C2C(CC3)OC1=O)O)(CO)O

InChI

InChI=1S/C18H23NO7/c1-3-11-6-10(2)18(24,9-20)17(23)25-8-12-7-14(21)19-5-4-13(15(12)19)26-16(11)22/h3,7,13-15,20-21,24H,2,4-6,8-9H2,1H3/b11-3-

InChIKey

QYQIWFZWIVRCDH-JYOAFUTRSA-N

Compound name

(4Z)-4-ethylidene-7,13-dihydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[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	180.0
[M+Na]+	388.13668	187.1
[M-H]-	364.14018	179.1
[M+NH4]+	383.18128	192.1
[M+K]+	404.11062	185.3
[M+H-H2O]+	348.14472	180.8
[M+HCOO]-	410.14566	188.3
[M+CH3COO]-	424.16131	204.9
[M+Na-2H]-	386.12213	177.7
[M]+	365.14691	177.0
[M]-	365.14801	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.15474

180.0

[M+Na]+

388.13668

187.1

[M-H]-

364.14018

179.1

[M+NH4]+

383.18128

192.1

[M+K]+

404.11062

185.3

[M+H-H2O]+

348.14472

180.8

[M+HCOO]-

410.14566

188.3

[M+CH3COO]-

424.16131

204.9

[M+Na-2H]-

386.12213

177.7

[M]+

365.14691

177.0

[M]-

365.14801

177.0

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

Ns00117638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe