CID 86289851

1355681-23-0

Structural Information

Molecular Formula
C21H40O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C21H40O7/c1-16-18(23)15-19(24)21(28-16)27-13-11-9-7-5-3-2-4-6-8-10-12-17(22)14-20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)/t16-,17+,18+,19+,21+/m0/s1
InChIKey
CQOIGQHIJMHXGX-HMPZBHLVSA-N
Compound name
(3R)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxypentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

404.2774 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.28468 202.7
[M+Na]+ 427.26662 202.0
[M-H]- 403.27012 198.8
[M+NH4]+ 422.31122 209.3
[M+K]+ 443.24056 199.9
[M+H-H2O]+ 387.27466 195.2
[M+HCOO]- 449.27560 211.4
[M+CH3COO]- 463.29125 218.1
[M+Na-2H]- 425.25207 196.8
[M]+ 404.27685 205.2
[M]- 404.27795 205.2
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