CID 10380342

8-[3]-ladderane-octanoic acid

Structural Information

Molecular Formula
C20H32O2
SMILES
C1CC2C(CC1CCCCCCCC(=O)O)C3C2C4C3CC4
InChI
InChI=1S/C20H32O2/c21-18(22)7-5-3-1-2-4-6-13-8-9-16-17(12-13)20-15-11-10-14(15)19(16)20/h13-17,19-20H,1-12H2,(H,21,22)
InChIKey
RIAWBSMXETVQRQ-UHFFFAOYSA-N
Compound name
8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 162.3
[M+Na]+ 327.22945 162.1
[M-H]- 303.23295 164.8
[M+NH4]+ 322.27405 160.8
[M+K]+ 343.20339 166.4
[M+H-H2O]+ 287.23749 145.3
[M+HCOO]- 349.23843 169.7
[M+CH3COO]- 363.25408 228.9
[M+Na-2H]- 325.21490 161.6
[M]+ 304.23968 182.8
[M]- 304.24078 182.8
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.