CID 9972184

8-[5]-ladderane-octanoic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCCC(=O)O
InChI
InChI=1S/C20H30O2/c21-15(22)7-5-3-1-2-4-6-11-10-14-16(11)20-18-13-9-8-12(13)17(18)19(14)20/h11-14,16-20H,1-10H2,(H,21,22)
InChIKey
ZKKJRZDMLYQUNK-UHFFFAOYSA-N
Compound name
8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

302.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 172.3
[M+Na]+ 325.21380 172.0
[M-H]- 301.21730 175.6
[M+NH4]+ 320.25840 165.6
[M+K]+ 341.18774 177.3
[M+H-H2O]+ 285.22184 156.7
[M+HCOO]- 347.22278 175.9
[M+CH3COO]- 361.23843 255.1
[M+Na-2H]- 323.19925 169.1
[M]+ 302.22403 194.7
[M]- 302.22513 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe