CID 85104056

6,8-tritriacontanediol

Structural Information

Molecular Formula
C33H68O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
InChI
InChI=1S/C33H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33(35)31-32(34)29-27-6-4-2/h32-35H,3-31H2,1-2H3
InChIKey
KEXVEKKEEPRUMX-UHFFFAOYSA-N
Compound name
tritriacontane-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.52194 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.52922 244.6
[M+Na]+ 519.51116 248.4
[M-H]- 495.51466 226.0
[M+NH4]+ 514.55576 239.8
[M+K]+ 535.48510 249.5
[M+H-H2O]+ 479.51920 237.5
[M+HCOO]- 541.52014 246.2
[M+CH3COO]- 555.53579 247.1
[M+Na-2H]- 517.49661 236.0
[M]+ 496.52139 243.2
[M]- 496.52249 243.2
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.