CID 2912522

432015-22-0

Structural Information

Molecular Formula
C22H17N3O6
SMILES
CC1=CC=C(O1)C(=O)C2=C(C(=O)N(C2C3=CC(=CC=C3)[N+](=O)[O-])CC4=CN=CC=C4)O
InChI
InChI=1S/C22H17N3O6/c1-13-7-8-17(31-13)20(26)18-19(15-5-2-6-16(10-15)25(29)30)24(22(28)21(18)27)12-14-4-3-9-23-11-14/h2-11,19,27H,12H2,1H3
InChIKey
FVRMMYZHBPWOPF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

419.11172 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.118996 197.0
[M+Na]+ 442.100938 202.7
[M-H]- 418.104444 208.2
[M+NH4]+ 437.145543 204.1
[M+K]+ 458.074878 195.2
[M+H-H2O]+ 402.108980 191.8
[M+HCOO]- 464.109921 216.8
[M+CH3COO]- 478.125571 217.5
[M+Na-2H]- 440.086386 196.8
[M]+ 419.11117142 197.6
[M]- 419.11226858 197.6
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

No patent data available for this compound.