CID 11288708

14:0(5me[r],9me[r],13me)

Structural Information

Molecular Formula
C17H34O2
SMILES
C[C@@H](CCC[C@@H](C)CCCC(=O)O)CCCC(C)C
InChI
InChI=1S/C17H34O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h14-16H,5-13H2,1-4H3,(H,18,19)/t15-,16-/m1/s1
InChIKey
AMCIEXNSDXERAY-HZPDHXFCSA-N
Compound name
(5R,9R)-5,9,13-trimethyltetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

270.2559 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.26318 176.0
[M+Na]+ 293.24512 177.7
[M-H]- 269.24862 173.1
[M+NH4]+ 288.28972 191.6
[M+K]+ 309.21906 175.8
[M+H-H2O]+ 253.25316 170.0
[M+HCOO]- 315.25410 191.3
[M+CH3COO]- 329.26975 204.0
[M+Na-2H]- 291.23057 171.6
[M]+ 270.25535 179.1
[M]- 270.25645 179.1
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

patents stripe