CID 3084559

Heptacosan-14-ol

Structural Information

Molecular Formula
C27H56O
SMILES
CCCCCCCCCCCCCC(CCCCCCCCCCCCC)O
InChI
InChI=1S/C27H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKey
XHGCEYVOGZHRLW-UHFFFAOYSA-N
Compound name
heptacosan-14-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

396.4331 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.44038 217.5
[M+Na]+ 419.42232 215.3
[M-H]- 395.42582 212.3
[M+NH4]+ 414.46692 228.3
[M+K]+ 435.39626 209.6
[M+H-H2O]+ 379.43036 209.4
[M+HCOO]- 441.43130 232.0
[M+CH3COO]- 455.44695 230.0
[M+Na-2H]- 417.40777 211.6
[M]+ 396.43255 225.6
[M]- 396.43365 225.6
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