CID 86289772

1355681-22-9

Structural Information

Molecular Formula
C15H28O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/t11-,12+,13+,15+/m0/s1
InChIKey
WGGIJTBDSYSSPD-KYEXWDHISA-N
Compound name
9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

304.1886 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.19588 173.4
[M+Na]+ 327.17782 176.3
[M-H]- 303.18132 172.2
[M+NH4]+ 322.22242 185.1
[M+K]+ 343.15176 175.1
[M+H-H2O]+ 287.18586 167.1
[M+HCOO]- 349.18680 186.6
[M+CH3COO]- 363.20245 199.4
[M+Na-2H]- 325.16327 172.1
[M]+ 304.18805 174.9
[M]- 304.18915 174.9
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