PubChemLite - 6-hydroxy-6a,12a-dehydro-alpha-toxicarol (C23H20O8)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC)O)C

InChI

InChI=1S/C23H20O8/c1-23(2)6-5-10-14(31-23)8-12(24)18-19(25)17-11-7-15(27-3)16(28-4)9-13(11)29-22(26)21(17)30-20(10)18/h5-9,22,24,26H,1-4H3

InChIKey

NVIZHSSHHRHDLE-UHFFFAOYSA-N

Compound name

11,22-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-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]+	425.12308	198.5
[M+Na]+	447.10502	210.1
[M-H]-	423.10852	206.4
[M+NH4]+	442.14962	209.7
[M+K]+	463.07896	210.7
[M+H-H2O]+	407.11306	188.7
[M+HCOO]-	469.11400	208.8
[M+CH3COO]-	483.12965	208.7
[M+Na-2H]-	445.09047	205.4
[M]+	424.11525	208.0
[M]-	424.11635	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.12308

198.5

[M+Na]+

447.10502

210.1

[M-H]-

423.10852

206.4

[M+NH4]+

442.14962

209.7

[M+K]+

463.07896

210.7

[M+H-H2O]+

407.11306

188.7

[M+HCOO]-

469.11400

208.8

[M+CH3COO]-

483.12965

208.7

[M+Na-2H]-

445.09047

205.4

[M]+

424.11525

208.0

[M]-

424.11635

208.0

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

6-hydroxy-6a,12a-dehydro-alpha-toxicarol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe