CID 6444309

Mycorradicin

Structural Information

Molecular Formula
C14H16O4
SMILES
C/C(=C\C=C\C=C(\C=C\C(=O)O)/C)/C=C/C(=O)O
InChI
InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+
InChIKey
UXBCAWHJMZPSBQ-HBPHNZTASA-N
Compound name
(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

20
Patents

248.10486 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 158.9
[M+Na]+ 271.094078 163.4
[M-H]- 247.097584 155.5
[M+NH4]+ 266.138683 174.4
[M+K]+ 287.068018 158.9
[M+H-H2O]+ 231.102120 153.9
[M+HCOO]- 293.103061 175.5
[M+CH3COO]- 307.118711 188.1
[M+Na-2H]- 269.079526 156.0
[M]+ 248.10431142 157.3
[M]- 248.10540858 157.3
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