PubChemLite - 488135-21-3 (C29H30N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC=CS5)/O

InChI

InChI=1S/C29H30N2O5S/c1-20-18-22(36-19-21-6-3-2-4-7-21)9-10-23(20)27(32)25-26(24-8-5-17-37-24)31(29(34)28(25)33)12-11-30-13-15-35-16-14-30/h2-10,17-18,26,32H,11-16,19H2,1H3/b27-25+

InChIKey

JYPLSVUNVKYSSP-IMVLJIQESA-N

Compound name

(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-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]+	519.19484	224.9
[M+Na]+	541.17678	228.7
[M-H]-	517.18028	237.2
[M+NH4]+	536.22138	229.5
[M+K]+	557.15072	223.6
[M+H-H2O]+	501.18482	215.8
[M+HCOO]-	563.18576	233.7
[M+CH3COO]-	577.20141	231.1
[M+Na-2H]-	539.16223	215.1
[M]+	518.18701	225.0
[M]-	518.18811	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.19484

224.9

[M+Na]+

541.17678

228.7

[M-H]-

517.18028

237.2

[M+NH4]+

536.22138

229.5

[M+K]+

557.15072

223.6

[M+H-H2O]+

501.18482

215.8

[M+HCOO]-

563.18576

233.7

[M+CH3COO]-

577.20141

231.1

[M+Na-2H]-

539.16223

215.1

[M]+

518.18701

225.0

[M]-

518.18811

225.0

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

488135-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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