CID 3019740

1,5-dihydroxy-2,2,4,4-tetrakis(hydroxymethyl)pentan-3-one

Structural Information

Molecular Formula
C9H18O7
SMILES
C(C(CO)(CO)C(=O)C(CO)(CO)CO)O
InChI
InChI=1S/C9H18O7/c10-1-8(2-11,3-12)7(16)9(4-13,5-14)6-15/h10-15H,1-6H2
InChIKey
JYQHEXIAVMIWFQ-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-2,2,4,4-tetrakis(hydroxymethyl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

238.10526 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.112536 152.7
[M+Na]+ 261.094478 156.2
[M-H]- 237.097984 144.2
[M+NH4]+ 256.139083 165.7
[M+K]+ 277.068418 154.5
[M+H-H2O]+ 221.102520 148.8
[M+HCOO]- 283.103461 164.0
[M+CH3COO]- 297.119111 177.0
[M+Na-2H]- 259.079926 156.1
[M]+ 238.10471142 151.4
[M]- 238.10580858 151.4
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