CID 85095318

6,8-pentacosanediol

Structural Information

Molecular Formula
C25H52O2
SMILES
CCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
InChI
InChI=1S/C25H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24-27H,3-23H2,1-2H3
InChIKey
HGYIREHUWCLKJM-UHFFFAOYSA-N
Compound name
pentacosane-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.39673 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.40401 212.9
[M+Na]+ 407.38595 210.8
[M-H]- 383.38945 206.8
[M+NH4]+ 402.43055 223.3
[M+K]+ 423.35989 205.8
[M+H-H2O]+ 367.39399 205.2
[M+HCOO]- 429.39493 225.8
[M+CH3COO]- 443.41058 224.1
[M+Na-2H]- 405.37140 206.2
[M]+ 384.39618 219.1
[M]- 384.39728 219.1
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.