CID 86289850

1355682-80-2

Structural Information

Molecular Formula
C20H38O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C20H38O7/c1-15-17(22)14-18(23)20(27-15)26-12-10-8-6-4-2-3-5-7-9-11-16(21)13-19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18+,20+/m0/s1
InChIKey
OEUPNEHVNNGMKN-VAVNGKDRSA-N
Compound name
(3R)-14-[(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

19
Patents

390.26175 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.26903 198.3
[M+Na]+ 413.25097 198.0
[M-H]- 389.25447 194.6
[M+NH4]+ 408.29557 205.5
[M+K]+ 429.22491 196.2
[M+H-H2O]+ 373.25901 191.1
[M+HCOO]- 435.25995 207.4
[M+CH3COO]- 449.27560 215.2
[M+Na-2H]- 411.23642 192.9
[M]+ 390.26120 200.5
[M]- 390.26230 200.5
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