CID 5466638

Centipedic acid

Structural Information

Molecular Formula
C20H28O3
SMILES
CC(=CCC/C(=C/CC/C(=C/CCC1=COC=C1)/C)/C(=O)O)C
InChI
InChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12-
InChIKey
UKHQJOTZHQQZBX-BAOHTXIFSA-N
Compound name
(2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

316.20386 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 185.7
[M+Na]+ 339.19308 188.2
[M-H]- 315.19658 186.9
[M+NH4]+ 334.23768 199.5
[M+K]+ 355.16702 184.7
[M+H-H2O]+ 299.20112 179.0
[M+HCOO]- 361.20206 202.3
[M+CH3COO]- 375.21771 205.9
[M+Na-2H]- 337.17853 181.1
[M]+ 316.20331 187.6
[M]- 316.20441 187.6
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