CID 64170

Brn 2565553

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]+ 295.190376 174.2
[M+Na]+ 317.172318 173.2
[M-H]- 293.175824 166.8
[M+NH4]+ 312.216923 195.1
[M+K]+ 333.146258 170.9
[M+H-H2O]+ 277.180360 168.6
[M+HCOO]- 339.181301 176.0
[M+CH3COO]- 353.196951 208.4
[M+Na-2H]- 315.157766 179.7
[M]+ 294.18255142 175.8
[M]- 294.18364858 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.