Edulone a (C22H22O8)

Structural Information

Molecular Formula

SMILES

CC1=C2CCC3(C2=C(C(=O)C4=C3C(=C(C(=C4O)C(C)COC(=O)C)O)O)OC1=O)C

InChI

InChI=1S/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3

InChIKey

MLTCCXPBXYMUMQ-UHFFFAOYSA-N

Compound name

2-(3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl)propyl acetate

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]+	415.138746	192.5
[M+Na]+	437.120688	202.2
[M-H]-	413.124194	196.0
[M+NH4]+	432.165293	207.4
[M+K]+	453.094628	200.4
[M+H-H2O]+	397.128730	187.9
[M+HCOO]-	459.129671	203.4
[M+CH3COO]-	473.145321	226.6
[M+Na-2H]-	435.106136	192.8
[M]+	414.13092142	200.4
[M]-	414.13201858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.138746

192.5

[M+Na]+

437.120688

202.2

[M-H]-

413.124194

196.0

[M+NH4]+

432.165293

207.4

[M+K]+

453.094628

200.4

[M+H-H2O]+

397.128730

187.9

[M+HCOO]-

459.129671

203.4

[M+CH3COO]-

473.145321

226.6

[M+Na-2H]-

435.106136

192.8

[M]+

414.13092142

200.4

[M]-

414.13201858

200.4

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

Edulone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe