CID 10387002

Heptacosane-6,8-diol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
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

patents stripe