CID 85739765

8,10-heptacosanediol

Structural Information

Molecular Formula
C27H56O2
SMILES
CCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O)O
InChI
InChI=1S/C27H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-27(29)25-26(28)23-21-19-8-6-4-2/h26-29H,3-25H2,1-2H3
InChIKey
UCRIYJGAQPNYAP-UHFFFAOYSA-N
Compound name
heptacosane-8,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.42804 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.43532 221.5
[M+Na]+ 435.41726 218.6
[M-H]- 411.42076 214.9
[M+NH4]+ 430.46186 218.6
[M+K]+ 451.39120 213.0
[M+H-H2O]+ 395.42530 213.5
[M+HCOO]- 457.42624 227.2
[M+CH3COO]- 471.44189 229.9
[M+Na-2H]- 433.40271 213.8
[M]+ 412.42749 228.4
[M]- 412.42859 228.4
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.