CID 64170

15037-74-8

Structural Information

Molecular Formula
C17H26O4
SMILES
CCC(C12CC3CC(C1)CC(C3)C2)OC(=O)CCC(=O)O
InChI
InChI=1S/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,2-10H2,1H3,(H,18,19)
InChIKey
KIUUQEXLYNUBTC-UHFFFAOYSA-N
Compound name
4-[1-(1-adamantyl)propoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1831 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 174.2
[M+Na]+ 317.17232 173.2
[M-H]- 293.17582 166.8
[M+NH4]+ 312.21692 195.1
[M+K]+ 333.14626 170.9
[M+H-H2O]+ 277.18036 168.6
[M+HCOO]- 339.18130 176.0
[M+CH3COO]- 353.19695 208.4
[M+Na-2H]- 315.15777 179.7
[M]+ 294.18255 175.8
[M]- 294.18365 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.