PubChemLite - 617696-10-3 (C29H34N2O7)

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)OC)OC)/O)OCC=C

InChI

InChI=1S/C29H34N2O7/c1-5-14-38-22-8-7-21(17-19(22)2)27(32)25-26(20-6-9-23(35-3)24(18-20)36-4)31(29(34)28(25)33)11-10-30-12-15-37-16-13-30/h5-9,17-18,26,32H,1,10-16H2,2-4H3/b27-25+

InChIKey

XMKVKHQBPJHRAV-IMVLJIQESA-N

Compound name

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)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]+	523.24388	227.6
[M+Na]+	545.22582	231.0
[M-H]-	521.22932	236.3
[M+NH4]+	540.27042	229.7
[M+K]+	561.19976	227.2
[M+H-H2O]+	505.23386	216.2
[M+HCOO]-	567.23480	238.5
[M+CH3COO]-	581.25045	246.0
[M+Na-2H]-	543.21127	219.1
[M]+	522.23605	229.4
[M]-	522.23715	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24388

227.6

[M+Na]+

545.22582

231.0

[M-H]-

521.22932

236.3

[M+NH4]+

540.27042

229.7

[M+K]+

561.19976

227.2

[M+H-H2O]+

505.23386

216.2

[M+HCOO]-

567.23480

238.5

[M+CH3COO]-

581.25045

246.0

[M+Na-2H]-

543.21127

219.1

[M]+

522.23605

229.4

[M]-

522.23715

229.4

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

617696-10-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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