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]+ 420.11900 197.0
[M+Na]+ 442.10094 202.7
[M-H]- 418.10444 208.2
[M+NH4]+ 437.14554 204.1
[M+K]+ 458.07488 195.2
[M+H-H2O]+ 402.10898 191.8
[M+HCOO]- 464.10992 216.8
[M+CH3COO]- 478.12557 217.5
[M+Na-2H]- 440.08639 196.8
[M]+ 419.11117 197.6
[M]- 419.11227 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.