CID 42607295

12-[3]-ladderane-dodecanoic acid

Structural Information

Molecular Formula
C24H40O2
SMILES
C1CC2C(CC1CCCCCCCCCCCC(=O)O)C3C2C4C3CC4
InChI
InChI=1S/C24H40O2/c25-22(26)11-9-7-5-3-1-2-4-6-8-10-17-12-13-20-21(16-17)24-19-15-14-18(19)23(20)24/h17-21,23-24H,1-16H2,(H,25,26)
InChIKey
CKZGRGZXFFNECL-UHFFFAOYSA-N
Compound name
12-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.30283 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.31011 178.4
[M+Na]+ 383.29205 176.7
[M-H]- 359.29555 180.2
[M+NH4]+ 378.33665 175.0
[M+K]+ 399.26599 180.3
[M+H-H2O]+ 343.30009 160.7
[M+HCOO]- 405.30103 184.5
[M+CH3COO]- 419.31668 237.6
[M+Na-2H]- 381.27750 175.7
[M]+ 360.30228 199.7
[M]- 360.30338 199.7
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.