PubChemLite - Isopropyl(tetramethyl)[?]dione (C22H24O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](OC2=C(C1=O)C3=C(C(=CC(=O)O3)C(C)C)C4=C2C=CC(O4)(C)C)C

InChI

InChI=1S/C22H24O5/c1-10(2)14-9-15(23)26-21-16(14)20-13(7-8-22(5,6)27-20)19-17(21)18(24)11(3)12(4)25-19/h7-12H,1-6H3/t11-,12-/m0/s1

InChIKey

BDJLBVAAHNASQV-RYUDHWBXSA-N

Compound name

(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione

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]+	369.16966	186.8
[M+Na]+	391.15160	197.9
[M-H]-	367.15510	195.8
[M+NH4]+	386.19620	201.2
[M+K]+	407.12554	197.7
[M+H-H2O]+	351.15964	178.9
[M+HCOO]-	413.16058	198.7
[M+CH3COO]-	427.17623	225.1
[M+Na-2H]-	389.13705	190.8
[M]+	368.16183	193.4
[M]-	368.16293	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.16966

186.8

[M+Na]+

391.15160

197.9

[M-H]-

367.15510

195.8

[M+NH4]+

386.19620

201.2

[M+K]+

407.12554

197.7

[M+H-H2O]+

351.15964

178.9

[M+HCOO]-

413.16058

198.7

[M+CH3COO]-

427.17623

225.1

[M+Na-2H]-

389.13705

190.8

[M]+

368.16183

193.4

[M]-

368.16293

193.4

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

Isopropyl(tetramethyl)[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe