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

0
References

0
Patents

338.13657 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14385 175.5
[M+Na]+ 361.12579 181.5
[M-H]- 337.12929 178.9
[M+NH4]+ 356.17039 191.9
[M+K]+ 377.09973 181.7
[M+H-H2O]+ 321.13383 171.0
[M+HCOO]- 383.13477 191.5
[M+CH3COO]- 397.15042 207.9
[M+Na-2H]- 359.11124 175.6
[M]+ 338.13602 181.3
[M]- 338.13712 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.