PubChemLite - Isomillettone (C22H18O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4C3=O)OCO6

InChI

InChI=1S/C22H18O6/c1-10(2)15-6-13-14(27-15)4-3-11-21(23)20-12-5-17-18(26-9-25-17)7-16(12)24-8-19(20)28-22(11)13/h3-5,7,15,19-20H,1,6,8-9H2,2H3

InChIKey

GMPWOFIFBQYNHH-UHFFFAOYSA-N

Compound name

18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-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]+	379.11763	182.9
[M+Na]+	401.09957	191.4
[M-H]-	377.10307	193.7
[M+NH4]+	396.14417	196.3
[M+K]+	417.07351	191.8
[M+H-H2O]+	361.10761	179.1
[M+HCOO]-	423.10855	191.1
[M+CH3COO]-	437.12420	193.6
[M+Na-2H]-	399.08502	184.4
[M]+	378.10980	186.9
[M]-	378.11090	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.11763

182.9

[M+Na]+

401.09957

191.4

[M-H]-

377.10307

193.7

[M+NH4]+

396.14417

196.3

[M+K]+

417.07351

191.8

[M+H-H2O]+

361.10761

179.1

[M+HCOO]-

423.10855

191.1

[M+CH3COO]-

437.12420

193.6

[M+Na-2H]-

399.08502

184.4

[M]+

378.10980

186.9

[M]-

378.11090

186.9

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

Isomillettone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe