CID 129715809

Valdiate

Structural Information

Molecular Formula
C17H26O5
SMILES
CC1CCC2C1C(OC=C2COC(=O)C)OC(=O)CC(C)C
InChI
InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3
InChIKey
XXZPXRQPWFAXCK-UHFFFAOYSA-N
Compound name
[4-(acetyloxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

310.178 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18528 174.7
[M+Na]+ 333.16722 179.3
[M-H]- 309.17072 178.8
[M+NH4]+ 328.21182 191.1
[M+K]+ 349.14116 179.3
[M+H-H2O]+ 293.17526 169.2
[M+HCOO]- 355.17620 190.2
[M+CH3COO]- 369.19185 207.5
[M+Na-2H]- 331.15267 172.2
[M]+ 310.17745 178.2
[M]- 310.17855 178.2
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

patents stripe