CID 42607291

4-[3]-ladderane-butanoic acid

Structural Information

Molecular Formula
C16H24O2
SMILES
C1CC2C(CC1CCCC(=O)O)C3C2C4C3CC4
InChI
InChI=1S/C16H24O2/c17-14(18)3-1-2-9-4-5-12-13(8-9)16-11-7-6-10(11)15(12)16/h9-13,15-16H,1-8H2,(H,17,18)
InChIKey
WWHSTYPFQBWANZ-UHFFFAOYSA-N
Compound name
4-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.17763 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.184906 146.0
[M+Na]+ 271.166848 147.3
[M-H]- 247.170354 149.2
[M+NH4]+ 266.211453 146.4
[M+K]+ 287.140788 152.2
[M+H-H2O]+ 231.174890 129.7
[M+HCOO]- 293.175831 154.6
[M+CH3COO]- 307.191481 220.1
[M+Na-2H]- 269.152296 147.3
[M]+ 248.17708142 165.7
[M]- 248.17817858 165.7
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.