PubChemLite - Demethoxyviridiol (C19H16O5)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@@H](C[C@@H](C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)O

InChI

InChI=1S/C19H16O5/c1-19-11-4-2-8-9(3-5-12(8)20)15(11)17(23)18-16(19)10(7-24-18)13(21)6-14(19)22/h2,4,7,13-14,21-22H,3,5-6H2,1H3/t13-,14+,19-/m0/s1

InChIKey

OSSCBUARECIOCW-KSMMKXTCSA-N

Compound name

(1R,16S,18R)-16,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11-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]+	325.10704	170.5
[M+Na]+	347.08898	180.9
[M-H]-	323.09248	176.0
[M+NH4]+	342.13358	192.4
[M+K]+	363.06292	176.0
[M+H-H2O]+	307.09702	166.6
[M+HCOO]-	369.09796	183.3
[M+CH3COO]-	383.11361	182.1
[M+Na-2H]-	345.07443	173.0
[M]+	324.09921	172.6
[M]-	324.10031	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.10704

170.5

[M+Na]+

347.08898

180.9

[M-H]-

323.09248

176.0

[M+NH4]+

342.13358

192.4

[M+K]+

363.06292

176.0

[M+H-H2O]+

307.09702

166.6

[M+HCOO]-

369.09796

183.3

[M+CH3COO]-

383.11361

182.1

[M+Na-2H]-

345.07443

173.0

[M]+

324.09921

172.6

[M]-

324.10031

172.6

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

Demethoxyviridiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe