CID 86127863

18-hydroxytritriacontan-16-one

Structural Information

Molecular Formula
C33H66O2
SMILES
CCCCCCCCCCCCCCCC(CC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3
InChIKey
YICMKZPWMNXNFS-UHFFFAOYSA-N
Compound name
18-hydroxytritriacontan-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.5063 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.51358 242.0
[M+Na]+ 517.49552 247.3
[M-H]- 493.49902 224.4
[M+NH4]+ 512.54012 239.7
[M+K]+ 533.46946 248.0
[M+H-H2O]+ 477.50356 236.0
[M+HCOO]- 539.50450 246.1
[M+CH3COO]- 553.52015 248.9
[M+Na-2H]- 515.48097 226.7
[M]+ 494.50575 241.8
[M]- 494.50685 241.8
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