CID 6245775

498535-68-5

Structural Information

Molecular Formula
C29H28BrNO5
SMILES
CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCCOC)C4=CC=C(C=C4)Br)/O
InChI
InChI=1S/C29H28BrNO5/c1-19-17-23(36-18-20-7-4-3-5-8-20)13-14-24(19)27(32)25-26(21-9-11-22(30)12-10-21)31(15-6-16-35-2)29(34)28(25)33/h3-5,7-14,17,26,32H,6,15-16,18H2,1-2H3/b27-25+
InChIKey
KGWADFOADUCTSV-IMVLJIQESA-N
Compound name
(4E)-5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.1151 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.12238 227.3
[M+Na]+ 572.10432 234.8
[M-H]- 548.10782 239.2
[M+NH4]+ 567.14892 235.4
[M+K]+ 588.07826 222.2
[M+H-H2O]+ 532.11236 223.2
[M+HCOO]- 594.11330 241.9
[M+CH3COO]- 608.12895 242.1
[M+Na-2H]- 570.08977 222.1
[M]+ 549.11455 247.7
[M]- 549.11565 247.7
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.