CID 52921986

12-deoxy-j2-isop

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCCC/C=C\C/C=C/C=C/1\[C@H](C=CC1=O)CCCC(=O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b7-6-,10-9+,18-13+/t17-/m0/s1
InChIKey
ZLXLLWHVBPUBML-MNOHRBOLSA-N
Compound name
4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 181.7
[M+Na]+ 339.19308 186.0
[M-H]- 315.19658 182.3
[M+NH4]+ 334.23768 197.4
[M+K]+ 355.16702 179.7
[M+H-H2O]+ 299.20112 175.3
[M+HCOO]- 361.20206 200.9
[M+CH3COO]- 375.21771 205.2
[M+Na-2H]- 337.17853 177.8
[M]+ 316.20331 183.6
[M]- 316.20441 183.6
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

No patent data available for this compound.