CID 6247988

(e)-(3-methyl-4-phenylmethoxyphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

Structural Information

Molecular Formula
C33H36N2O5
SMILES
CC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)OCC4=CC=CC=C4)C)\O)/C(=O)C(=O)N2CCCN5CCOCC5
InChI
InChI=1S/C33H36N2O5/c1-23-9-11-26(12-10-23)30-29(32(37)33(38)35(30)16-6-15-34-17-19-39-20-18-34)31(36)27-13-14-28(24(2)21-27)40-22-25-7-4-3-5-8-25/h3-5,7-14,21,30,36H,6,15-20,22H2,1-2H3/b31-29+
InChIKey
IHPPRIMZAJNPAG-OWWNRXNESA-N
Compound name
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.26245 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26973 235.8
[M+Na]+ 563.25167 237.8
[M-H]- 539.25517 246.7
[M+NH4]+ 558.29627 236.3
[M+K]+ 579.22561 231.9
[M+H-H2O]+ 523.25971 222.5
[M+HCOO]- 585.26065 245.8
[M+CH3COO]- 599.27630 248.3
[M+Na-2H]- 561.23712 227.0
[M]+ 540.26190 233.3
[M]- 540.26300 233.3
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.