CID 3034389

2-hexadecylicosanoic acid

Structural Information

Molecular Formula
C36H72O2
SMILES
CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)O
InChI
InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,37,38)
InChIKey
IJBWKGHEXLOTPU-UHFFFAOYSA-N
Compound name
2-hexadecylicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20735
Patents

536.5532 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.56048 252.4
[M+Na]+ 559.54242 257.2
[M-H]- 535.54592 233.7
[M+NH4]+ 554.58702 250.0
[M+K]+ 575.51636 259.1
[M+H-H2O]+ 519.55046 251.3
[M+HCOO]- 581.55140 255.4
[M+CH3COO]- 595.56705 257.4
[M+Na-2H]- 557.52787 235.9
[M]+ 536.55265 252.0
[M]- 536.55375 252.0
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