PubChemLite - Dihydroamorphigenin (C23H24O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24O7/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/h4-6,8,11,16,20-21,24H,7,9-10H2,1-3H3

InChIKey

UXVPFQNHKHDTRK-UHFFFAOYSA-N

Compound name

6-(1-hydroxypropan-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]+	413.15948	194.7
[M+Na]+	435.14142	201.9
[M-H]-	411.14492	202.1
[M+NH4]+	430.18602	206.3
[M+K]+	451.11536	201.9
[M+H-H2O]+	395.14946	187.9
[M+HCOO]-	457.15040	203.8
[M+CH3COO]-	471.16605	204.0
[M+Na-2H]-	433.12687	196.5
[M]+	412.15165	200.6
[M]-	412.15275	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15948

194.7

[M+Na]+

435.14142

201.9

[M-H]-

411.14492

202.1

[M+NH4]+

430.18602

206.3

[M+K]+

451.11536

201.9

[M+H-H2O]+

395.14946

187.9

[M+HCOO]-

457.15040

203.8

[M+CH3COO]-

471.16605

204.0

[M+Na-2H]-

433.12687

196.5

[M]+

412.15165

200.6

[M]-

412.15275

200.6

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

Dihydroamorphigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe