PubChemLite - 101687-28-9 (C18H25NO6)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C1=C)[O-])(C)O)C

InChI

InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3

InChIKey

GDDNFNQRHNCJAZ-UHFFFAOYSA-N

Compound name

7-hydroxy-5,6,7-trimethyl-4-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]+	352.17546	174.3
[M+Na]+	374.15740	181.9
[M-H]-	350.16090	174.9
[M+NH4]+	369.20200	189.6
[M+K]+	390.13134	175.8
[M+H-H2O]+	334.16544	179.9
[M+HCOO]-	396.16638	184.1
[M+CH3COO]-	410.18203	196.6
[M+Na-2H]-	372.14285	176.6
[M]+	351.16763	169.9
[M]-	351.16873	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17546

174.3

[M+Na]+

374.15740

181.9

[M-H]-

350.16090

174.9

[M+NH4]+

369.20200

189.6

[M+K]+

390.13134

175.8

[M+H-H2O]+

334.16544

179.9

[M+HCOO]-

396.16638

184.1

[M+CH3COO]-

410.18203

196.6

[M+Na-2H]-

372.14285

176.6

[M]+

351.16763

169.9

[M]-

351.16873

169.9

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

101687-28-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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