CID 14447729

(2s,4e,6e,8s,9r)-9-hydroxy-2,8-dimethyl-3-oxoundeca-4,6-dienoic acid

Structural Information

Molecular Formula
C13H20O4
SMILES
CC[C@H]([C@@H](C)/C=C/C=C/C(=O)[C@H](C)C(=O)O)O
InChI
InChI=1S/C13H20O4/c1-4-11(14)9(2)7-5-6-8-12(15)10(3)13(16)17/h5-11,14H,4H2,1-3H3,(H,16,17)/b7-5+,8-6+/t9-,10-,11+/m0/s1
InChIKey
BMTLPJXRTRRHHH-RRMMGMBQSA-N
Compound name
(2S,4E,6E,8S,9R)-9-hydroxy-2,8-dimethyl-3-oxoundeca-4,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 158.6
[M+Na]+ 263.12537 162.3
[M-H]- 239.12887 155.3
[M+NH4]+ 258.16997 174.4
[M+K]+ 279.09931 160.4
[M+H-H2O]+ 223.13341 153.6
[M+HCOO]- 285.13435 174.0
[M+CH3COO]- 299.15000 190.6
[M+Na-2H]- 261.11082 154.9
[M]+ 240.13560 158.3
[M]- 240.13670 158.3
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

No patent data available for this compound.