CID 85739907

6,8-hexatriacontanediol

Structural Information

Molecular Formula
C36H74O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
InChI
InChI=1S/C36H74O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-6-4-2/h35-38H,3-34H2,1-2H3
InChIKey
KGHDZWXKKZDUJI-UHFFFAOYSA-N
Compound name
hexatriacontane-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.5689 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.57618 255.0
[M+Na]+ 561.55812 258.3
[M-H]- 537.56162 235.3
[M+NH4]+ 556.60272 250.1
[M+K]+ 577.53206 260.5
[M+H-H2O]+ 521.56616 252.6
[M+HCOO]- 583.56710 255.5
[M+CH3COO]- 597.58275 255.5
[M+Na-2H]- 559.54357 237.1
[M]+ 538.56835 253.3
[M]- 538.56945 253.3
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.