CID 5792229

5-(3-bromophenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C27H25BrN2O4
SMILES
CC1=C(C=CC(=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=CC=C4)Br)/O)OC(C)C
InChI
InChI=1S/C27H25BrN2O4/c1-16(2)34-22-10-9-20(12-17(22)3)25(31)23-24(19-7-4-8-21(28)13-19)30(27(33)26(23)32)15-18-6-5-11-29-14-18/h4-14,16,24,31H,15H2,1-3H3/b25-23-
InChIKey
JUKVNTDSTCHEAJ-BZZOAKBMSA-N
Compound name
(4Z)-5-(3-bromophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.0998 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.10708 218.2
[M+Na]+ 543.08902 226.6
[M-H]- 519.09252 229.4
[M+NH4]+ 538.13362 226.3
[M+K]+ 559.06296 213.8
[M+H-H2O]+ 503.09706 214.3
[M+HCOO]- 565.09800 231.3
[M+CH3COO]- 579.11365 238.1
[M+Na-2H]- 541.07447 213.1
[M]+ 520.09925 236.8
[M]- 520.10035 236.8
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.