PubChemLite - 488094-42-4 (C29H30N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)/O

InChI

InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3/b27-25+

InChIKey

XMNDUVZDZIQHTG-IMVLJIQESA-N

Compound name

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)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]+	487.22276	219.0
[M+Na]+	509.20470	223.3
[M-H]-	485.20820	229.3
[M+NH4]+	504.24930	225.1
[M+K]+	525.17864	218.2
[M+H-H2O]+	469.21274	208.1
[M+HCOO]-	531.21368	236.1
[M+CH3COO]-	545.22933	242.5
[M+Na-2H]-	507.19015	212.8
[M]+	486.21493	220.2
[M]-	486.21603	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.22276

219.0

[M+Na]+

509.20470

223.3

[M-H]-

485.20820

229.3

[M+NH4]+

504.24930

225.1

[M+K]+

525.17864

218.2

[M+H-H2O]+

469.21274

208.1

[M+HCOO]-

531.21368

236.1

[M+CH3COO]-

545.22933

242.5

[M+Na-2H]-

507.19015

212.8

[M]+

486.21493

220.2

[M]-

486.21603

220.2

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

488094-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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