CID 86289703

1355681-79-6

Structural Information

Molecular Formula
C24H46O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C24H46O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h19-22,24-26H,3-18H2,1-2H3,(H,27,28)/t19-,20+,21-,22-,24-/m1/s1
InChIKey
SRGDNDRZLIZKNJ-AQKHVRLOSA-N
Compound name
(17R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

430.32944 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.33672 213.6
[M+Na]+ 453.31866 212.3
[M-H]- 429.32216 210.6
[M+NH4]+ 448.36326 220.0
[M+K]+ 469.29260 209.7
[M+H-H2O]+ 413.32670 205.8
[M+HCOO]- 475.32764 222.7
[M+CH3COO]- 489.34329 226.8
[M+Na-2H]- 451.30411 206.5
[M]+ 430.32889 217.6
[M]- 430.32999 217.6
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