CID 452118

128723-56-8

Structural Information

Molecular Formula
C27H56O3
SMILES
CCCCCCCCCCCCCCCCOCC(CCCCCCCC)(CO)O
InChI
InChI=1S/C27H56O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-30-26-27(29,25-28)23-21-19-10-8-6-4-2/h28-29H,3-26H2,1-2H3
InChIKey
JCZLLEQBZHUTJD-UHFFFAOYSA-N
Compound name
2-(hexadecoxymethyl)decane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

428.42294 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.43022 222.6
[M+Na]+ 451.41216 220.4
[M-H]- 427.41566 216.1
[M+NH4]+ 446.45676 216.0
[M+K]+ 467.38610 214.9
[M+H-H2O]+ 411.42020 214.8
[M+HCOO]- 473.42114 231.2
[M+CH3COO]- 487.43679 230.7
[M+Na-2H]- 449.39761 218.5
[M]+ 428.42239 231.8
[M]- 428.42349 231.8
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