CID 163416

84473-74-5

Structural Information

Molecular Formula
C13H28O8
SMILES
COC(C(CC(CO)(CO)C(OC)OC)(CO)CO)OC
InChI
InChI=1S/C13H28O8/c1-18-10(19-2)12(6-14,7-15)5-13(8-16,9-17)11(20-3)21-4/h10-11,14-17H,5-9H2,1-4H3
InChIKey
JBUSMVXKDCJQPS-UHFFFAOYSA-N
Compound name
2,4-bis(dimethoxymethyl)-2,4-bis(hydroxymethyl)pentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

312.1784 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18568 172.3
[M+Na]+ 335.16762 174.4
[M-H]- 311.17112 166.0
[M+NH4]+ 330.21222 172.8
[M+K]+ 351.14156 175.4
[M+H-H2O]+ 295.17566 167.3
[M+HCOO]- 357.17660 182.6
[M+CH3COO]- 371.19225 197.2
[M+Na-2H]- 333.15307 174.1
[M]+ 312.17785 177.9
[M]- 312.17895 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe