CID 86289821

1355682-56-2

Structural Information

Molecular Formula
C20H38O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C20H38O7/c1-14(26-20-18(23)13-17(22)15(2)27-20)10-8-6-4-3-5-7-9-11-16(21)12-19(24)25/h14-18,20-23H,3-13H2,1-2H3,(H,24,25)/t14-,15+,16-,17-,18-,20-/m1/s1
InChIKey
UXIWWNCPRZIUAB-XGZVRMHOSA-N
Compound name
(3R,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

390.26175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.26903 198.6
[M+Na]+ 413.25097 198.2
[M-H]- 389.25447 195.1
[M+NH4]+ 408.29557 205.8
[M+K]+ 429.22491 197.0
[M+H-H2O]+ 373.25901 191.6
[M+HCOO]- 435.25995 206.7
[M+CH3COO]- 449.27560 216.2
[M+Na-2H]- 411.23642 192.0
[M]+ 390.26120 200.2
[M]- 390.26230 200.2
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