CID 86289695

Ascr#24

Structural Information

Molecular Formula
C20H38O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C20H38O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h15-18,20-22H,3-14H2,1-2H3,(H,23,24)/t15-,16+,17-,18-,20-/m1/s1
InChIKey
NRXYKCLIMLPUIO-KWXDATOUSA-N
Compound name
(13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

374.26685 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.27413 196.1
[M+Na]+ 397.25607 196.5
[M-H]- 373.25957 193.9
[M+NH4]+ 392.30067 204.8
[M+K]+ 413.23001 194.8
[M+H-H2O]+ 357.26411 189.0
[M+HCOO]- 419.26505 206.5
[M+CH3COO]- 433.28070 215.1
[M+Na-2H]- 395.24152 191.0
[M]+ 374.26630 198.7
[M]- 374.26740 198.7
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