CID 71514783

1186217-42-4

Structural Information

Molecular Formula
C11H20O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)O
InChI
InChI=1S/C11H20O6/c1-6(3-4-10(14)15)16-11-9(13)5-8(12)7(2)17-11/h6-9,11-13H,3-5H2,1-2H3,(H,14,15)/t6-,7+,8-,9-,11-/m1/s1
InChIKey
NZMXMOQNHSVRAJ-WNPHYYBUSA-N
Compound name
(4R)-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

248.12599 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13327 155.4
[M+Na]+ 271.11521 159.8
[M-H]- 247.11871 155.1
[M+NH4]+ 266.15981 169.4
[M+K]+ 287.08915 160.1
[M+H-H2O]+ 231.12325 150.0
[M+HCOO]- 293.12419 168.9
[M+CH3COO]- 307.13984 188.4
[M+Na-2H]- 269.10066 155.0
[M]+ 248.12544 154.8
[M]- 248.12654 154.8
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