PubChemLite - 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]+	415.13875	192.5
[M+Na]+	437.12069	202.2
[M-H]-	413.12419	196.0
[M+NH4]+	432.16529	207.4
[M+K]+	453.09463	200.4
[M+H-H2O]+	397.12873	187.9
[M+HCOO]-	459.12967	203.4
[M+CH3COO]-	473.14532	226.6
[M+Na-2H]-	435.10614	192.8
[M]+	414.13092	200.4
[M]-	414.13202	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13875

192.5

[M+Na]+

437.12069

202.2

[M-H]-

413.12419

196.0

[M+NH4]+

432.16529

207.4

[M+K]+

453.09463

200.4

[M+H-H2O]+

397.12873

187.9

[M+HCOO]-

459.12967

203.4

[M+CH3COO]-

473.14532

226.6

[M+Na-2H]-

435.10614

192.8

[M]+

414.13092

200.4

[M]-

414.13202

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