CID 132967554

Chembl4282646

Structural Information

Molecular Formula
C16H28O5
SMILES
C[C@@H]1[C@H](CCCCCCCC[C@@H]([C@@H](/C=C/C(=O)O1)O)O)O
InChI
InChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3/b11-10+/t12-,13+,14+,15-/m1/s1
InChIKey
OXTXYWGSTRVDDS-MLCUHWOYSA-N
Compound name
(3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

300.19366 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.20094 170.8
[M+Na]+ 323.18288 173.8
[M-H]- 299.18638 169.5
[M+NH4]+ 318.22748 179.8
[M+K]+ 339.15682 172.7
[M+H-H2O]+ 283.19092 168.9
[M+HCOO]- 345.19186 181.5
[M+CH3COO]- 359.20751 188.4
[M+Na-2H]- 321.16833 168.5
[M]+ 300.19311 160.5
[M]- 300.19421 160.5
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