CID 137323820

2-[5]-ladderane ethanoic acid

Structural Information

Molecular Formula
C14H18O2
SMILES
C1CC2C1C3C2C4C3C5C4C(C5)CC(=O)O
InChI
InChI=1S/C14H18O2/c15-9(16)4-5-3-8-10(5)14-12-7-2-1-6(7)11(12)13(8)14/h5-8,10-14H,1-4H2,(H,15,16)
InChIKey
DZIBLSUVSGTNGQ-UHFFFAOYSA-N
Compound name
2-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.13068 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 155.2
[M+Na]+ 241.119898 156.2
[M-H]- 217.123404 159.2
[M+NH4]+ 236.164503 150.1
[M+K]+ 257.093838 162.1
[M+H-H2O]+ 201.127940 140.4
[M+HCOO]- 263.128881 160.0
[M+CH3COO]- 277.144531 247.6
[M+Na-2H]- 239.105346 154.1
[M]+ 218.13013142 177.0
[M]- 218.13122858 177.0
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.