CID 51226

71013-41-7

Structural Information

Molecular Formula

C₁₇H₂₂O₇

SMILES

CC(C)CC(=O)OC1(COC(C2C1=CC=C2C=O)O)COC(=O)C

InChI

InChI=1S/C17H22O7/c1-10(2)6-14(20)24-17(8-22-11(3)19)9-23-16(21)15-12(7-18)4-5-13(15)17/h4-5,7,10,15-16,21H,6,8-9H2,1-3H3

InChIKey

WBCKSAACKDSJQC-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)-7-formyl-1-hydroxy-3,7a-dihydro-1H-cyclopenta[c]pyran-4-yl] 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 338.13657 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

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]+	339.143846	175.5
[M+Na]+	361.125788	181.5
[M-H]-	337.129294	178.9
[M+NH4]+	356.170393	191.9
[M+K]+	377.099728	181.7
[M+H-H2O]+	321.133830	171.0
[M+HCOO]-	383.134771	191.5
[M+CH3COO]-	397.150421	207.9
[M+Na-2H]-	359.111236	175.6
[M]+	338.13602142	181.3
[M]-	338.13711858	181.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.