PubChemLite - Ns00117009 (C22H20O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)O)OC

InChI

InChI=1S/C22H20O6/c1-10(2)16-7-13-15(27-16)5-4-11-21(24)20-12-6-14(23)18(25-3)8-17(12)26-9-19(20)28-22(11)13/h4-6,8,16,19-20,23H,1,7,9H2,2-3H3

InChIKey

LHFMQYZGKSJGFH-UHFFFAOYSA-N

Compound name

16-hydroxy-17-methoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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]+	381.13326	186.6
[M+Na]+	403.11520	194.9
[M-H]-	379.11870	194.3
[M+NH4]+	398.15980	199.7
[M+K]+	419.08914	193.6
[M+H-H2O]+	363.12324	180.2
[M+HCOO]-	425.12418	196.2
[M+CH3COO]-	439.13983	196.6
[M+Na-2H]-	401.10065	188.6
[M]+	380.12543	190.2
[M]-	380.12653	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.13326

186.6

[M+Na]+

403.11520

194.9

[M-H]-

379.11870

194.3

[M+NH4]+

398.15980

199.7

[M+K]+

419.08914

193.6

[M+H-H2O]+

363.12324

180.2

[M+HCOO]-

425.12418

196.2

[M+CH3COO]-

439.13983

196.6

[M+Na-2H]-

401.10065

188.6

[M]+

380.12543

190.2

[M]-

380.12653

190.2

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

Ns00117009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe