CID 137323824

6-[1]-ladderane hexanoic acid

Structural Information

Molecular Formula
C18H26O2
SMILES
C1CC2C(C=C1)C3C2C=CC(C3)CCCCCC(=O)O
InChI
InChI=1S/C18H26O2/c19-18(20)9-3-1-2-6-13-10-11-16-14-7-4-5-8-15(14)17(16)12-13/h5,8,10-11,13-17H,1-4,6-7,9,12H2,(H,19,20)
InChIKey
ATCCBQYAUWNJQL-UHFFFAOYSA-N
Compound name
6-(1,2,4a,4b,5,6,8a,8b-octahydrobiphenylen-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.19327 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 164.3
[M+Na]+ 297.18249 166.8
[M-H]- 273.18599 166.4
[M+NH4]+ 292.22709 175.2
[M+K]+ 313.15643 165.7
[M+H-H2O]+ 257.19053 152.7
[M+HCOO]- 319.19147 177.5
[M+CH3COO]- 333.20712 203.3
[M+Na-2H]- 295.16794 166.1
[M]+ 274.19272 170.6
[M]- 274.19382 170.6
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.