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]+	352.175456	174.3
[M+Na]+	374.157398	181.9
[M-H]-	350.160904	174.9
[M+NH4]+	369.202003	189.6
[M+K]+	390.131338	175.8
[M+H-H2O]+	334.165440	179.9
[M+HCOO]-	396.166381	184.1
[M+CH3COO]-	410.182031	196.6
[M+Na-2H]-	372.142846	176.6
[M]+	351.16763142	169.9
[M]-	351.16872858	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.175456

174.3

[M+Na]+

374.157398

181.9

[M-H]-

350.160904

174.9

[M+NH4]+

369.202003

189.6

[M+K]+

390.131338

175.8

[M+H-H2O]+

334.165440

179.9

[M+HCOO]-

396.166381

184.1

[M+CH3COO]-

410.182031

196.6

[M+Na-2H]-

372.142846

176.6

[M]+

351.16763142

169.9

[M]-

351.16872858

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

Literature stripe

Patent stripe