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]+ 249.18491 146.0
[M+Na]+ 271.16685 147.3
[M-H]- 247.17035 149.2
[M+NH4]+ 266.21145 146.4
[M+K]+ 287.14079 152.2
[M+H-H2O]+ 231.17489 129.7
[M+HCOO]- 293.17583 154.6
[M+CH3COO]- 307.19148 220.1
[M+Na-2H]- 269.15230 147.3
[M]+ 248.17708 165.7
[M]- 248.17818 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.