CID 86289786

1355682-25-5

Structural Information

Molecular Formula
C21H40O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C21H40O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h17-19,21-23H,2-16H2,1H3,(H,24,25)/t17-,18+,19+,21+/m0/s1
InChIKey
PWLVZSHZFIGCNL-QEUVDIPISA-N
Compound name
15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

388.2825 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.28978 200.0
[M+Na]+ 411.27172 200.2
[M-H]- 387.27522 197.5
[M+NH4]+ 406.31632 208.2
[M+K]+ 427.24566 197.7
[M+H-H2O]+ 371.27976 192.5
[M+HCOO]- 433.28070 211.0
[M+CH3COO]- 447.29635 217.1
[M+Na-2H]- 409.25717 195.6
[M]+ 388.28195 203.5
[M]- 388.28305 203.5
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