PubChemLite - Methyl(oxido)[?]one (C17H17NO5)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)[O-]

InChI

InChI=1S/C17H17NO5/c1-18(20)5-4-9-2-3-12-15(16(9)18)10-6-13-14(22-8-21-13)7-11(10)17(19)23-12/h2,6-7,12,15-16H,3-5,8H2,1H3/t12-,15-,16-,18?/m1/s1

InChIKey

DOIOVLUGTLSHDN-CAXZQUKHSA-N

Compound name

(2S,3S,10R)-4-methyl-4-oxido-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one

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]+	316.11798	166.4
[M+Na]+	338.09992	174.3
[M-H]-	314.10342	172.6
[M+NH4]+	333.14452	184.0
[M+K]+	354.07386	168.0
[M+H-H2O]+	298.10796	165.5
[M+HCOO]-	360.10890	176.9
[M+CH3COO]-	374.12455	197.3
[M+Na-2H]-	336.08537	172.5
[M]+	315.11015	164.9
[M]-	315.11125	164.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.11798

166.4

[M+Na]+

338.09992

174.3

[M-H]-

314.10342

172.6

[M+NH4]+

333.14452

184.0

[M+K]+

354.07386

168.0

[M+H-H2O]+

298.10796

165.5

[M+HCOO]-

360.10890

176.9

[M+CH3COO]-

374.12455

197.3

[M+Na-2H]-

336.08537

172.5

[M]+

315.11015

164.9

[M]-

315.11125

164.9

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

Methyl(oxido)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe