CID 15737231

(5r,6s,16r,3e)-5,6-dihydroxy-16-methyloxacyclohexadec-3-en-2-one

Structural Information

Molecular Formula
C16H28O4
SMILES
C[C@@H]1CCCCCCCCC[C@@H]([C@@H](/C=C/C(=O)O1)O)O
InChI
InChI=1S/C16H28O4/c1-13-9-7-5-3-2-4-6-8-10-14(17)15(18)11-12-16(19)20-13/h11-15,17-18H,2-10H2,1H3/b12-11+/t13-,14+,15-/m1/s1
InChIKey
QYHZVIDSYPZOAI-DLQXUNIPSA-N
Compound name
(3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

284.19876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.20604 167.3
[M+Na]+ 307.18798 169.9
[M-H]- 283.19148 166.9
[M+NH4]+ 302.23258 177.4
[M+K]+ 323.16192 169.0
[M+H-H2O]+ 267.19602 165.1
[M+HCOO]- 329.19696 179.3
[M+CH3COO]- 343.21261 187.1
[M+Na-2H]- 305.17343 166.0
[M]+ 284.19821 156.9
[M]- 284.19931 156.9
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