CID 513241

Schembl754083

Structural Information

Molecular Formula
C21H22FNO5
SMILES
CC(C)(C1=CC(=C(O1)C(=O)C2=C(C(=O)N(C2)C)O)CC3=CC=C(C=C3)F)OC
InChI
InChI=1S/C21H22FNO5/c1-21(2,27-4)16-10-13(9-12-5-7-14(22)8-6-12)19(28-16)17(24)15-11-23(3)20(26)18(15)25/h5-8,10,25H,9,11H2,1-4H3
InChIKey
KCCBZKOOLKLCJX-UHFFFAOYSA-N
Compound name
3-[3-[(4-fluorophenyl)methyl]-5-(2-methoxypropan-2-yl)furan-2-carbonyl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

387.1482 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15548 188.9
[M+Na]+ 410.13742 197.4
[M-H]- 386.14092 197.0
[M+NH4]+ 405.18202 201.1
[M+K]+ 426.11136 194.8
[M+H-H2O]+ 370.14546 181.7
[M+HCOO]- 432.14640 206.3
[M+CH3COO]- 446.16205 219.4
[M+Na-2H]- 408.12287 185.7
[M]+ 387.14765 193.4
[M]- 387.14875 193.4
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

patents stripe