CID 53394081

Pd051033

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCC(C)(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O
InChI
InChI=1S/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,7,12-14,16-18,25H,3-4,6,8-11,15H2,1-2H3,(H,23,24)
InChIKey
UEBXYYKXJUBAJX-UHFFFAOYSA-N
Compound name
7-[2-(3-hydroxy-3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 190.2
[M+Na]+ 371.219288 193.5
[M-H]- 347.222794 189.5
[M+NH4]+ 366.263893 204.0
[M+K]+ 387.193228 188.0
[M+H-H2O]+ 331.227330 184.4
[M+HCOO]- 393.228271 206.0
[M+CH3COO]- 407.243921 209.6
[M+Na-2H]- 369.204736 186.6
[M]+ 348.22952142 192.4
[M]- 348.23061858 192.4
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.