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]+ 359.185276 186.1
[M+Na]+ 381.167218 192.4
[M-H]- 357.170724 190.3
[M+NH4]+ 376.211823 200.8
[M+K]+ 397.141158 189.6
[M+H-H2O]+ 341.175260 179.7
[M+HCOO]- 403.176201 202.1
[M+CH3COO]- 417.191851 215.7
[M+Na-2H]- 379.152666 185.9
[M]+ 358.17745142 191.8
[M]- 358.17854858 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.