CID 53394084

Pd051025

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCC(C)(C)C(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O
InChI
InChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)
InChIKey
MOTPSJUHMGPRFZ-UHFFFAOYSA-N
Compound name
7-[2-(3-hydroxy-4,4-dimethyloct-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

362.2457 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.252976 194.5
[M+Na]+ 385.234918 197.1
[M-H]- 361.238424 193.7
[M+NH4]+ 380.279523 207.7
[M+K]+ 401.208858 191.9
[M+H-H2O]+ 345.242960 188.8
[M+HCOO]- 407.243901 209.0
[M+CH3COO]- 421.259551 213.4
[M+Na-2H]- 383.220366 189.3
[M]+ 362.24515142 196.5
[M]- 362.24624858 196.5
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.