CID 85877866

Grewinol

Structural Information

Molecular Formula
C34H68O2
SMILES
CCCCCCCCCCCCC(CCCCCCCCC(=O)CCCCCCCCCCCC)O
InChI
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3
InChIKey
LJBLOIRMOMZGOI-UHFFFAOYSA-N
Compound name
22-hydroxytetratriacontan-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.52194 Da
Monoisotopic Mass

14.3
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

No patent data available for this compound.