CID 6145931

Nsc143098

Structural Information

Molecular Formula
C23H34O5
SMILES
CCCCCC(/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)OC)OC(=O)C
InChI
InChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6+,16-14+
InChIKey
KURMKPDMINCWHJ-GQPVYMKNSA-N
Compound name
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27844
References

0
Patents

390.24063 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.24791 200.6
[M+Na]+ 413.22985 203.4
[M-H]- 389.23335 202.3
[M+NH4]+ 408.27445 213.9
[M+K]+ 429.20379 199.6
[M+H-H2O]+ 373.23789 193.6
[M+HCOO]- 435.23883 218.8
[M+CH3COO]- 449.25448 221.6
[M+Na-2H]- 411.21530 193.7
[M]+ 390.24008 207.2
[M]- 390.24118 207.2
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

No patent data available for this compound.