CID 21488074

9(10),12(13),15(16)-trimethylene-octadecanoic acid

Structural Information

Molecular Formula
C21H36O2
SMILES
CCC1CC1CC2CC2CC3CC3CCCCCCCC(=O)O
InChI
InChI=1S/C21H36O2/c1-2-15-10-17(15)12-19-14-20(19)13-18-11-16(18)8-6-4-3-5-7-9-21(22)23/h15-20H,2-14H2,1H3,(H,22,23)
InChIKey
XDQCGOJIYWNLMQ-UHFFFAOYSA-N
Compound name
8-[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

320.27155 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 182.4
[M+Na]+ 343.26077 183.5
[M-H]- 319.26427 188.0
[M+NH4]+ 338.30537 180.8
[M+K]+ 359.23471 181.3
[M+H-H2O]+ 303.26881 177.1
[M+HCOO]- 365.26975 193.7
[M+CH3COO]- 379.28540 227.0
[M+Na-2H]- 341.24622 177.2
[M]+ 320.27100 188.4
[M]- 320.27210 188.4
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