CID 86289768

1355681-97-8

Structural Information

Molecular Formula
C13H24O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)O)O)O
InChI
InChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/t9-,10+,11+,13+/m0/s1
InChIKey
XHPJAFLLEKUEFS-SBFPOUOMSA-N
Compound name
7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

276.1573 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16458 164.4
[M+Na]+ 299.14652 168.1
[M-H]- 275.15002 163.6
[M+NH4]+ 294.19112 177.3
[M+K]+ 315.12046 167.4
[M+H-H2O]+ 259.15456 158.4
[M+HCOO]- 321.15550 178.2
[M+CH3COO]- 335.17115 193.4
[M+Na-2H]- 297.13197 164.1
[M]+ 276.15675 165.1
[M]- 276.15785 165.1
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