CID 22020494

Lauryl behenate

Structural Information

Molecular Formula
C34H68O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34(35)36-33-31-29-27-25-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChIKey
IFLDFHHUUCVKNJ-UHFFFAOYSA-N
Compound name
dodecyl docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

802
Patents

508.52194 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.52922 247.3
[M+Na]+ 531.51116 253.0
[M-H]- 507.51466 228.3
[M+NH4]+ 526.55576 245.7
[M+K]+ 547.48510 253.4
[M+H-H2O]+ 491.51920 247.0
[M+HCOO]- 553.52014 255.1
[M+CH3COO]- 567.53579 253.0
[M+Na-2H]- 529.49661 231.8
[M]+ 508.52139 248.2
[M]- 508.52249 248.2
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