CID 3807558

2-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoic acid

Structural Information

Molecular Formula
C21H26O5
SMILES
CCCCCCC1=CC2=C(C=C1OC(C)C(=O)O)OC(=O)C3=C2CCC3
InChI
InChI=1S/C21H26O5/c1-3-4-5-6-8-14-11-17-15-9-7-10-16(15)21(24)26-19(17)12-18(14)25-13(2)20(22)23/h11-13H,3-10H2,1-2H3,(H,22,23)
InChIKey
CBQDOUMZGJALAW-UHFFFAOYSA-N
Compound name
2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.178 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 186.1
[M+Na]+ 381.16722 192.4
[M-H]- 357.17072 190.3
[M+NH4]+ 376.21182 200.8
[M+K]+ 397.14116 189.6
[M+H-H2O]+ 341.17526 179.7
[M+HCOO]- 403.17620 202.1
[M+CH3COO]- 417.19185 215.7
[M+Na-2H]- 379.15267 185.9
[M]+ 358.17745 191.8
[M]- 358.17855 191.8
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.