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]+ 219.13796 155.2
[M+Na]+ 241.11990 156.2
[M-H]- 217.12340 159.2
[M+NH4]+ 236.16450 150.1
[M+K]+ 257.09384 162.1
[M+H-H2O]+ 201.12794 140.4
[M+HCOO]- 263.12888 160.0
[M+CH3COO]- 277.14453 247.6
[M+Na-2H]- 239.10535 154.1
[M]+ 218.13013 177.0
[M]- 218.13123 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.