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

27850
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]+ 391.247906 200.6
[M+Na]+ 413.229848 203.4
[M-H]- 389.233354 202.3
[M+NH4]+ 408.274453 213.9
[M+K]+ 429.203788 199.6
[M+H-H2O]+ 373.237890 193.6
[M+HCOO]- 435.238831 218.8
[M+CH3COO]- 449.254481 221.6
[M+Na-2H]- 411.215296 193.7
[M]+ 390.24008142 207.2
[M]- 390.24117858 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.