CID 625165

2-hexadecyloctadecanoic acid

Structural Information

Molecular Formula
C34H68O2
SMILES
CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)O
InChI
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34(35)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,35,36)
InChIKey
LPZKXVVBAZTEMK-UHFFFAOYSA-N
Compound name
2-hexadecyloctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2134
Patents

508.52194 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.52922 245.5
[M+Na]+ 531.51116 250.7
[M-H]- 507.51466 227.6
[M+NH4]+ 526.55576 243.2
[M+K]+ 547.48510 251.7
[M+H-H2O]+ 491.51920 244.6
[M+HCOO]- 553.52014 249.2
[M+CH3COO]- 567.53579 251.7
[M+Na-2H]- 529.49661 229.8
[M]+ 508.52139 245.2
[M]- 508.52249 245.2
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