PubChemLite - Hydroxy-methoxy-dimethyl-[?]dione (C17H22O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@]3([C@H]1C([C@@H]4[C@]5([C@@]3(CC(=O)O[C@@H]5OC)O)O4)OC2=O)C

InChI

InChI=1S/C17H22O7/c1-14-5-4-6-15(2)10(14)9(23-12(14)19)11-17(24-11)13(21-3)22-8(18)7-16(15,17)20/h9-11,13,20H,4-7H2,1-3H3/t9?,10-,11+,13-,14-,15-,16-,17-/m0/s1

InChIKey

MLJMWEWMXXEWNV-IBGXQOELSA-N

Compound name

(2R,4R,5S,9S,10S,14S,17R)-9-hydroxy-5-methoxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-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]+	339.14385	170.4
[M+Na]+	361.12579	180.6
[M-H]-	337.12929	177.6
[M+NH4]+	356.17039	187.5
[M+K]+	377.09973	182.6
[M+H-H2O]+	321.13383	166.8
[M+HCOO]-	383.13477	174.7
[M+CH3COO]-	397.15042	181.0
[M+Na-2H]-	359.11124	178.4
[M]+	338.13602	177.7
[M]-	338.13712	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.14385

170.4

[M+Na]+

361.12579

180.6

[M-H]-

337.12929

177.6

[M+NH4]+

356.17039

187.5

[M+K]+

377.09973

182.6

[M+H-H2O]+

321.13383

166.8

[M+HCOO]-

383.13477

174.7

[M+CH3COO]-

397.15042

181.0

[M+Na-2H]-

359.11124

178.4

[M]+

338.13602

177.7

[M]-

338.13712

177.7

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

Hydroxy-methoxy-dimethyl-[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe