PubChemLite - 617696-14-7 (C30H36N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC=C(C=C4)C(C)C)/O)OCC=C

InChI

InChI=1S/C30H36N2O5/c1-5-16-37-25-11-10-24(19-21(25)4)28(33)26-27(23-8-6-22(7-9-23)20(2)3)32(30(35)29(26)34)13-12-31-14-17-36-18-15-31/h5-11,19-20,27,33H,1,12-18H2,2-4H3/b28-26+

InChIKey

WBBXUVJUVXQQAH-BYCLXTJYSA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	505.26970	226.8
[M+Na]+	527.25164	229.3
[M-H]-	503.25514	235.0
[M+NH4]+	522.29624	229.6
[M+K]+	543.22558	224.1
[M+H-H2O]+	487.25968	215.6
[M+HCOO]-	549.26062	236.2
[M+CH3COO]-	563.27627	243.8
[M+Na-2H]-	525.23709	216.8
[M]+	504.26187	225.2
[M]-	504.26297	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.26970

226.8

[M+Na]+

527.25164

229.3

[M-H]-

503.25514

235.0

[M+NH4]+

522.29624

229.6

[M+K]+

543.22558

224.1

[M+H-H2O]+

487.25968

215.6

[M+HCOO]-

549.26062

236.2

[M+CH3COO]-

563.27627

243.8

[M+Na-2H]-

525.23709

216.8

[M]+

504.26187

225.2

[M]-

504.26297

225.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

617696-14-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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