CID 42607292

4-[5]-ladderane-butanoic acid

Structural Information

Molecular Formula
C16H22O2
SMILES
C1CC2C1C3C2C4C3C5C4C(C5)CCCC(=O)O
InChI
InChI=1S/C16H22O2/c17-11(18)3-1-2-7-6-10-12(7)16-14-9-5-4-8(9)13(14)15(10)16/h7-10,12-16H,1-6H2,(H,17,18)
InChIKey
ZDWWCRQXNJGGFF-UHFFFAOYSA-N
Compound name
4-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

246.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 160.9
[M+Na]+ 269.15121 161.5
[M-H]- 245.15471 164.7
[M+NH4]+ 264.19581 155.3
[M+K]+ 285.12515 167.2
[M+H-H2O]+ 229.15925 145.9
[M+HCOO]- 291.16019 165.3
[M+CH3COO]- 305.17584 250.1
[M+Na-2H]- 267.13666 159.1
[M]+ 246.16144 182.9
[M]- 246.16254 182.9
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

patents stripe