PubChemLite - 488708-02-7 (C29H32N2O4S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)\O)/C(=O)C1=O)C4=CC=CS4

InChI

InChI=1S/C29H32N2O4S/c1-4-30(5-2)15-16-31-26(24-12-9-17-36-24)25(28(33)29(31)34)27(32)23-14-13-22(18-20(23)3)35-19-21-10-7-6-8-11-21/h6-14,17-18,26,32H,4-5,15-16,19H2,1-3H3/b27-25+

InChIKey

QGHIXJLMQFQVRN-IMVLJIQESA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-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]+	505.21556	225.6
[M+Na]+	527.19750	230.1
[M-H]-	503.20100	237.4
[M+NH4]+	522.24210	234.5
[M+K]+	543.17144	224.4
[M+H-H2O]+	487.20554	216.7
[M+HCOO]-	549.20648	240.5
[M+CH3COO]-	563.22213	243.8
[M+Na-2H]-	525.18295	216.3
[M]+	504.20773	230.6
[M]-	504.20883	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.21556

225.6

[M+Na]+

527.19750

230.1

[M-H]-

503.20100

237.4

[M+NH4]+

522.24210

234.5

[M+K]+

543.17144

224.4

[M+H-H2O]+

487.20554

216.7

[M+HCOO]-

549.20648

240.5

[M+CH3COO]-

563.22213

243.8

[M+Na-2H]-

525.18295

216.3

[M]+

504.20773

230.6

[M]-

504.20883

230.6

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

488708-02-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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