CID 139031701

Dtxsid401153414

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

18
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

literature stripe

Patent stripe

patents stripe