CID 86289701

1355681-75-2

Structural Information

Molecular Formula
C23H44O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C23H44O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h18-21,23-25H,3-17H2,1-2H3,(H,26,27)/t18-,19+,20-,21-,23-/m1/s1
InChIKey
XIVYAVYHUZLGIV-AIDNLNPPSA-N
Compound name
(16R)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

416.31378 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.32106 209.3
[M+Na]+ 439.30300 208.4
[M-H]- 415.30650 206.5
[M+NH4]+ 434.34760 216.2
[M+K]+ 455.27694 206.0
[M+H-H2O]+ 399.31104 201.6
[M+HCOO]- 461.31198 218.7
[M+CH3COO]- 475.32763 223.9
[M+Na-2H]- 437.28845 202.7
[M]+ 416.31323 212.9
[M]- 416.31433 212.9
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