CID 86289773

1355681-93-4

Structural Information

Molecular Formula
C12H22O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)O)O)O
InChI
InChI=1S/C12H22O6/c1-8-9(13)7-10(14)12(18-8)17-6-4-2-3-5-11(15)16/h8-10,12-14H,2-7H2,1H3,(H,15,16)/t8-,9+,10+,12+/m0/s1
InChIKey
OEQPWGGFCAQFGJ-BTQIBKBOSA-N
Compound name
6-[(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

20
Patents

262.14163 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14891 159.9
[M+Na]+ 285.13085 164.1
[M-H]- 261.13435 159.2
[M+NH4]+ 280.17545 173.3
[M+K]+ 301.10479 163.5
[M+H-H2O]+ 245.13889 154.1
[M+HCOO]- 307.13983 174.0
[M+CH3COO]- 321.15548 190.4
[M+Na-2H]- 283.11630 160.1
[M]+ 262.14108 160.3
[M]- 262.14218 160.3
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