CID 86127859

4-hydroxy-16,18-tritriacontanedione

Structural Information

Molecular Formula
C33H64O3
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(CCC)O
InChI
InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3
InChIKey
IUABXSHIXYIRMH-UHFFFAOYSA-N
Compound name
4-hydroxytritriacontane-16,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

508.48553 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.49281 240.3
[M+Na]+ 531.47475 246.2
[M-H]- 507.47825 225.7
[M+NH4]+ 526.51935 240.7
[M+K]+ 547.44869 246.9
[M+H-H2O]+ 491.48279 240.4
[M+HCOO]- 553.48373 242.9
[M+CH3COO]- 567.49938 250.6
[M+Na-2H]- 529.46020 225.9
[M]+ 508.48498 240.0
[M]- 508.48608 240.0
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