CID 3080668

4,8,12,16-tetramethylheptadecanoic acid

Structural Information

Molecular Formula
C21H42O2
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O
InChI
InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)
InChIKey
ORMFWDWAJNERRN-UHFFFAOYSA-N
Compound name
4,8,12,16-tetramethylheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

128
Patents

326.31848 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 194.2
[M+Na]+ 349.30770 194.0
[M-H]- 325.31120 190.6
[M+NH4]+ 344.35230 207.5
[M+K]+ 365.28164 191.7
[M+H-H2O]+ 309.31574 187.6
[M+HCOO]- 371.31668 207.2
[M+CH3COO]- 385.33233 216.7
[M+Na-2H]- 347.29315 186.4
[M]+ 326.31793 198.2
[M]- 326.31903 198.2
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