CID 86289852

1355682-81-3

Structural Information

Molecular Formula
C22H42O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C22H42O7/c1-17-19(24)16-20(25)22(29-17)28-14-12-10-8-6-4-2-3-5-7-9-11-13-18(23)15-21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18+,19+,20+,22+/m0/s1
InChIKey
SNINRZCQHRQHTE-SXEONFLVSA-N
Compound name
(3R)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

418.29306 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.30034 207.0
[M+Na]+ 441.28228 205.8
[M-H]- 417.28578 202.9
[M+NH4]+ 436.32688 213.0
[M+K]+ 457.25622 203.6
[M+H-H2O]+ 401.29032 199.4
[M+HCOO]- 463.29126 215.4
[M+CH3COO]- 477.30691 221.0
[M+Na-2H]- 439.26773 200.6
[M]+ 418.29251 209.9
[M]- 418.29361 209.9
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