CID 86289788

1355682-29-9

Structural Information

Molecular Formula
C22H42O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C22H42O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h18-20,22-24H,2-17H2,1H3,(H,25,26)/t18-,19+,20+,22+/m0/s1
InChIKey
RARJQAOGTFMPFZ-GPQLQYNLSA-N
Compound name
16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

402.29813 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30541 204.3
[M+Na]+ 425.28735 204.1
[M-H]- 401.29085 201.7
[M+NH4]+ 420.33195 211.9
[M+K]+ 441.26129 201.4
[M+H-H2O]+ 385.29539 196.6
[M+HCOO]- 447.29633 215.0
[M+CH3COO]- 461.31198 220.1
[M+Na-2H]- 423.27280 199.5
[M]+ 402.29758 208.2
[M]- 402.29868 208.2
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