CID 86289792

1355682-35-7

Structural Information

Molecular Formula
C24H46O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C24H46O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h20-22,24-26H,2-19H2,1H3,(H,27,28)/t20-,21+,22+,24+/m0/s1
InChIKey
IBSHVVRARSKTDE-JVNMPXIPSA-N
Compound name
18-[(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

20
Patents

430.32944 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.33672 213.0
[M+Na]+ 453.31866 211.8
[M-H]- 429.32216 209.9
[M+NH4]+ 448.36326 219.4
[M+K]+ 469.29260 208.7
[M+H-H2O]+ 413.32670 204.9
[M+HCOO]- 475.32764 223.0
[M+CH3COO]- 489.34329 225.9
[M+Na-2H]- 451.30411 207.1
[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