PubChemLite - Dehydrotoxicarol (C23H20O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)C

InChI

InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3

InChIKey

HDDUSYQWBVKRGV-UHFFFAOYSA-N

Compound name

11-hydroxy-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]+	409.12818	194.9
[M+Na]+	431.11012	206.6
[M-H]-	407.11362	203.8
[M+NH4]+	426.15472	207.3
[M+K]+	447.08406	206.8
[M+H-H2O]+	391.11816	184.9
[M+HCOO]-	453.11910	206.8
[M+CH3COO]-	467.13475	205.7
[M+Na-2H]-	429.09557	202.5
[M]+	408.12035	204.1
[M]-	408.12145	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.12818

194.9

[M+Na]+

431.11012

206.6

[M-H]-

407.11362

203.8

[M+NH4]+

426.15472

207.3

[M+K]+

447.08406

206.8

[M+H-H2O]+

391.11816

184.9

[M+HCOO]-

453.11910

206.8

[M+CH3COO]-

467.13475

205.7

[M+Na-2H]-

429.09557

202.5

[M]+

408.12035

204.1

[M]-

408.12145

204.1

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

Dehydrotoxicarol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe