CID 86289663

1355681-43-4

Structural Information

Molecular Formula
C12H22O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC(=O)O)O)O
InChI
InChI=1S/C12H22O6/c1-7(4-3-5-11(15)16)17-12-10(14)6-9(13)8(2)18-12/h7-10,12-14H,3-6H2,1-2H3,(H,15,16)/t7-,8+,9-,10-,12-/m1/s1
InChIKey
LGGOKKRYYYYXPA-VEOFNUSFSA-N
Compound name
(5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

262.14163 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14891 160.0
[M+Na]+ 285.13085 164.0
[M-H]- 261.13435 159.5
[M+NH4]+ 280.17545 173.4
[M+K]+ 301.10479 164.0
[M+H-H2O]+ 245.13889 154.4
[M+HCOO]- 307.13983 173.2
[M+CH3COO]- 321.15548 191.4
[M+Na-2H]- 283.11630 159.0
[M]+ 262.14108 159.8
[M]- 262.14218 159.8
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