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

15650
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 253.2
[M+Na]+ 559.54242 254.1
[M+NH4]+ 554.58702 251.6
[M+K]+ 575.51636 252.8
[M-H]- 535.54592 235.0
[M+Na-2H]- 557.52787 251.2
[M]+ 536.55265 248.0
[M]- 536.55375 248.0
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