CID 102210469

3-p-coumaroyl-1,5-quinolactone

Structural Information

Molecular Formula
C16H16O7
SMILES
C1[C@@H]2[C@@H]([C@@H](C[C@]1(C(=O)O2)O)OC(=O)/C=C/C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H16O7/c17-10-4-1-9(2-5-10)3-6-13(18)22-11-7-16(21)8-12(14(11)19)23-15(16)20/h1-6,11-12,14,17,19,21H,7-8H2/b6-3+/t11-,12-,14-,16+/m1/s1
InChIKey
UDRNBJSMWYQCNZ-OTCYKTEZSA-N
Compound name
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

320.0896 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 168.7
[M+Na]+ 343.07882 175.3
[M-H]- 319.08232 171.5
[M+NH4]+ 338.12342 184.9
[M+K]+ 359.05276 172.9
[M+H-H2O]+ 303.08686 164.1
[M+HCOO]- 365.08780 182.3
[M+CH3COO]- 379.10345 198.1
[M+Na-2H]- 341.06427 171.3
[M]+ 320.08905 168.9
[M]- 320.09015 168.9
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

patents stripe