PubChemLite - 6a,12-didehydrosumatrol (C23H20O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O

InChI

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

InChIKey

STFNGWNFASVBRR-UHFFFAOYSA-N

Compound name

10-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-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	193.9
[M+Na]+	431.11012	204.2
[M-H]-	407.11362	202.7
[M+NH4]+	426.15472	206.1
[M+K]+	447.08406	203.6
[M+H-H2O]+	391.11816	187.1
[M+HCOO]-	453.11910	206.0
[M+CH3COO]-	467.13475	204.6
[M+Na-2H]-	429.09557	196.7
[M]+	408.12035	202.4
[M]-	408.12145	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.12818

193.9

[M+Na]+

431.11012

204.2

[M-H]-

407.11362

202.7

[M+NH4]+

426.15472

206.1

[M+K]+

447.08406

203.6

[M+H-H2O]+

391.11816

187.1

[M+HCOO]-

453.11910

206.0

[M+CH3COO]-

467.13475

204.6

[M+Na-2H]-

429.09557

196.7

[M]+

408.12035

202.4

[M]-

408.12145

202.4

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

6a,12-didehydrosumatrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe