CID 86289794

1355682-39-1

Structural Information

Molecular Formula
C25H48O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29)/t21-,22+,23+,25+/m0/s1
InChIKey
DUCJPMRHUUCBAA-XJTUCQONSA-N
Compound name
19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

444.3451 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.35238 217.3
[M+Na]+ 467.33432 215.7
[M-H]- 443.33782 213.9
[M+NH4]+ 462.37892 223.1
[M+K]+ 483.30826 212.3
[M+H-H2O]+ 427.34236 209.0
[M+HCOO]- 489.34330 226.9
[M+CH3COO]- 503.35895 228.8
[M+Na-2H]- 465.31977 210.9
[M]+ 444.34455 222.2
[M]- 444.34565 222.2
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