CID 5886078

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

Structural Information

Molecular Formula
C27H24Cl2N2O4
SMILES
CC1=C(C=CC(=C1)OC(C)C)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=C(C=C4)Cl)Cl)/O
InChI
InChI=1S/C27H24Cl2N2O4/c1-15(2)35-19-7-8-20(16(3)11-19)25(32)23-24(18-6-9-21(28)22(29)12-18)31(27(34)26(23)33)14-17-5-4-10-30-13-17/h4-13,15,24,32H,14H2,1-3H3/b25-23-
InChIKey
NTKLXNZVCBJUFY-BZZOAKBMSA-N
Compound name
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-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

510.1113 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.11858 219.8
[M+Na]+ 533.10052 228.2
[M-H]- 509.10402 228.5
[M+NH4]+ 528.14512 226.0
[M+K]+ 549.07446 220.1
[M+H-H2O]+ 493.10856 209.7
[M+HCOO]- 555.10950 225.5
[M+CH3COO]- 569.12515 240.0
[M+Na-2H]- 531.08597 211.9
[M]+ 510.11075 224.5
[M]- 510.11185 224.5
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.