(2r,12ar)-1,2,6,6a,12,12a-hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-one (C23H22O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O)OC

InChI

InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3

InChIKey

MYQAATJJIDGOMQ-UHFFFAOYSA-N

Compound name

13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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]+	427.138746	195.7
[M+Na]+	449.120688	203.6
[M-H]-	425.124194	202.0
[M+NH4]+	444.165293	207.9
[M+K]+	465.094628	203.4
[M+H-H2O]+	409.128730	189.2
[M+HCOO]-	471.129671	203.5
[M+CH3COO]-	485.145321	204.7
[M+Na-2H]-	447.106136	198.9
[M]+	426.13092142	201.3
[M]-	426.13201858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.138746

195.7

[M+Na]+

449.120688

203.6

[M-H]-

425.124194

202.0

[M+NH4]+

444.165293

207.9

[M+K]+

465.094628

203.4

[M+H-H2O]+

409.128730

189.2

[M+HCOO]-

471.129671

203.5

[M+CH3COO]-

485.145321

204.7

[M+Na-2H]-

447.106136

198.9

[M]+

426.13092142

201.3

[M]-

426.13201858

201.3

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

(2r,12ar)-1,2,6,6a,12,12a-hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe