PubChemLite - 6a,12a-didehydroamorphigenin (C23H20O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3

InChIKey

ZHDJHNSKUYZDCF-UHFFFAOYSA-N

Compound name

6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-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]+	409.12818	193.0
[M+Na]+	431.11012	202.4
[M-H]-	407.11362	201.3
[M+NH4]+	426.15472	204.9
[M+K]+	447.08406	201.8
[M+H-H2O]+	391.11816	185.9
[M+HCOO]-	453.11910	205.1
[M+CH3COO]-	467.13475	203.3
[M+Na-2H]-	429.09557	196.4
[M]+	408.12035	201.0
[M]-	408.12145	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.12818

193.0

[M+Na]+

431.11012

202.4

[M-H]-

407.11362

201.3

[M+NH4]+

426.15472

204.9

[M+K]+

447.08406

201.8

[M+H-H2O]+

391.11816

185.9

[M+HCOO]-

453.11910

205.1

[M+CH3COO]-

467.13475

203.3

[M+Na-2H]-

429.09557

196.4

[M]+

408.12035

201.0

[M]-

408.12145

201.0

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

6a,12a-didehydroamorphigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe