CID 3650640

609797-02-6

Structural Information

Molecular Formula
C19H18INO5
SMILES
COCCCN1C(C(=C(C1=O)O)C(=O)C2=CC=CO2)C3=CC=C(C=C3)I
InChI
InChI=1S/C19H18INO5/c1-25-10-3-9-21-16(12-5-7-13(20)8-6-12)15(18(23)19(21)24)17(22)14-4-2-11-26-14/h2,4-8,11,16,23H,3,9-10H2,1H3
InChIKey
REBQMVHOYRCSHT-UHFFFAOYSA-N
Compound name
3-(furan-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.02298 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.03026 200.8
[M+Na]+ 490.01220 204.2
[M+NH4]+ 485.05680 201.6
[M+K]+ 505.98614 205.4
[M-H]- 466.01570 198.0
[M+Na-2H]- 487.99765 191.5
[M]+ 467.02243 199.2
[M]- 467.02353 199.2
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.