PubChemLite - 4-o-methyl-3',4'-methylenedioxymopanan-4alpha-ol (C18H16O6)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@H]2[C@@H](C3=C(CO2)C4=C(C=C3)OCO4)OC5=C1C=CC(=C5)O

InChI

InChI=1S/C18H16O6/c1-20-16-11-3-2-9(19)6-14(11)24-17-10-4-5-13-15(23-8-22-13)12(10)7-21-18(16)17/h2-6,16-19H,7-8H2,1H3/t16-,17-,18+/m1/s1

InChIKey

UCGKJWSJSJGUBQ-KURKYZTESA-N

Compound name

(1R,13S,14R)-14-methoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-2(10),3,5(9),15(20),16,18-hexaen-18-ol

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]+	329.10198	168.3
[M+Na]+	351.08392	177.0
[M-H]-	327.08742	176.8
[M+NH4]+	346.12852	182.1
[M+K]+	367.05786	177.8
[M+H-H2O]+	311.09196	162.3
[M+HCOO]-	373.09290	179.3
[M+CH3COO]-	387.10855	179.8
[M+Na-2H]-	349.06937	175.3
[M]+	328.09415	172.5
[M]-	328.09525	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.10198

168.3

[M+Na]+

351.08392

177.0

[M-H]-

327.08742

176.8

[M+NH4]+

346.12852

182.1

[M+K]+

367.05786

177.8

[M+H-H2O]+

311.09196

162.3

[M+HCOO]-

373.09290

179.3

[M+CH3COO]-

387.10855

179.8

[M+Na-2H]-

349.06937

175.3

[M]+

328.09415

172.5

[M]-

328.09525

172.5

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

4-o-methyl-3',4'-methylenedioxymopanan-4alpha-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe