CID 14082277

Mycinonic acid i

Structural Information

Molecular Formula
C8H14O3
SMILES
CC[C@H]([C@@H](C)/C=C/C(=O)O)O
InChI
InChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11)/b5-4+/t6-,7+/m0/s1
InChIKey
SUTQROWYWGRRPW-LYNIJRAASA-N
Compound name
(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

158.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 136.5
[M+Na]+ 181.08352 142.0
[M-H]- 157.08702 133.8
[M+NH4]+ 176.12812 155.9
[M+K]+ 197.05746 141.0
[M+H-H2O]+ 141.09156 132.1
[M+HCOO]- 203.09250 154.7
[M+CH3COO]- 217.10815 174.0
[M+Na-2H]- 179.06897 137.6
[M]+ 158.09375 135.6
[M]- 158.09485 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe