PubChemLite - 384797-26-6 (C29H30N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC(C)C)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=C(C=C4)OC)OC)/O

InChI

InChI=1S/C29H30N2O6/c1-17(2)37-21-9-10-22(18(3)13-21)27(32)25-26(20-8-11-23(35-4)24(14-20)36-5)31(29(34)28(25)33)16-19-7-6-12-30-15-19/h6-15,17,26,32H,16H2,1-5H3/b27-25+

InChIKey

WZVNPLFCSIYRTR-IMVLJIQESA-N

Compound name

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)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]+	503.21768	221.8
[M+Na]+	525.19962	227.5
[M-H]-	501.20312	231.2
[M+NH4]+	520.24422	226.4
[M+K]+	541.17356	222.9
[M+H-H2O]+	485.20766	210.4
[M+HCOO]-	547.20860	236.6
[M+CH3COO]-	561.22425	243.4
[M+Na-2H]-	523.18507	214.4
[M]+	502.20985	225.9
[M]-	502.21095	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.21768

221.8

[M+Na]+

525.19962

227.5

[M-H]-

501.20312

231.2

[M+NH4]+

520.24422

226.4

[M+K]+

541.17356

222.9

[M+H-H2O]+

485.20766

210.4

[M+HCOO]-

547.20860

236.6

[M+CH3COO]-

561.22425

243.4

[M+Na-2H]-

523.18507

214.4

[M]+

502.20985

225.9

[M]-

502.21095

225.9

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

384797-26-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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