CID 101740002

Chebi:144062

Structural Information

Molecular Formula
C22H42O8
SMILES
C(CCCCCCCC(=O)O)CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C22H42O8/c23-16-17-19(26)20(27)21(28)22(30-17)29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(24)25/h17,19-23,26-28H,1-16H2,(H,24,25)/t17-,19-,20+,21-,22-/m1/s1
InChIKey
CCOVIBBFZQXNLF-MIUGBVLSSA-N
Compound name
16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.28796 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.295236 208.1
[M+Na]+ 457.277178 207.3
[M-H]- 433.280684 202.8
[M+NH4]+ 452.321783 212.9
[M+K]+ 473.251118 204.6
[M+H-H2O]+ 417.285220 200.4
[M+HCOO]- 479.286161 216.0
[M+CH3COO]- 493.301811 221.7
[M+Na-2H]- 455.262626 202.1
[M]+ 434.28741142 211.6
[M]- 434.28850858 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.