PubChemLite - 617696-11-4 (C29H35N3O5)

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)N(C)C)/O)OCC=C

InChI

InChI=1S/C29H35N3O5/c1-5-16-37-24-11-8-22(19-20(24)2)27(33)25-26(21-6-9-23(10-7-21)30(3)4)32(29(35)28(25)34)13-12-31-14-17-36-18-15-31/h5-11,19,26,33H,1,12-18H2,2-4H3/b27-25+

InChIKey

RNEVCAYUKZNTCM-IMVLJIQESA-N

Compound name

(4E)-5-[4-(dimethylamino)phenyl]-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]+	506.26494	226.3
[M+Na]+	528.24688	228.7
[M-H]-	504.25038	236.0
[M+NH4]+	523.29148	229.4
[M+K]+	544.22082	224.5
[M+H-H2O]+	488.25492	214.7
[M+HCOO]-	550.25586	238.5
[M+CH3COO]-	564.27151	248.4
[M+Na-2H]-	526.23233	218.0
[M]+	505.25711	225.5
[M]-	505.25821	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.26494

226.3

[M+Na]+

528.24688

228.7

[M-H]-

504.25038

236.0

[M+NH4]+

523.29148

229.4

[M+K]+

544.22082

224.5

[M+H-H2O]+

488.25492

214.7

[M+HCOO]-

550.25586

238.5

[M+CH3COO]-

564.27151

248.4

[M+Na-2H]-

526.23233

218.0

[M]+

505.25711

225.5

[M]-

505.25821

225.5

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

617696-11-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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