CID 139031701

Schembl30465060

Structural Information

Molecular Formula
C22H42O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C22H42O6/c1-17(27-22-20(24)16-19(23)18(2)28-22)14-12-10-8-6-4-3-5-7-9-11-13-15-21(25)26/h17-20,22-24H,3-16H2,1-2H3,(H,25,26)/t17-,18+,19-,20-,22-/m1/s1
InChIKey
HSLYPVWJYLQYET-AIYVTKCESA-N
Compound name
(15R)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

402.29813 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30541 204.9
[M+Na]+ 425.28735 204.5
[M-H]- 401.29085 202.3
[M+NH4]+ 420.33195 212.5
[M+K]+ 441.26129 202.3
[M+H-H2O]+ 385.29539 197.4
[M+HCOO]- 447.29633 214.6
[M+CH3COO]- 461.31198 221.0
[M+Na-2H]- 423.27280 198.8
[M]+ 402.29758 208.2
[M]- 402.29868 208.2
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.