PubChemLite - 2-furancarboxamide, n-(2,2-dimethylpropyl)-2,5-dihydro-3-hydroxy-5-oxo-2-(2-phenylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]- (C28H35NO7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CNC(=O)C1(C(=C(C(=O)O1)CC2=CC(=C(C(=C2)OC)OC)OC)O)CCC3=CC=CC=C3

InChI

InChI=1S/C28H35NO7/c1-27(2,3)17-29-26(32)28(13-12-18-10-8-7-9-11-18)24(30)20(25(31)36-28)14-19-15-21(33-4)23(35-6)22(16-19)34-5/h7-11,15-16,30H,12-14,17H2,1-6H3,(H,29,32)

InChIKey

JMVPRQDCDZMBLQ-UHFFFAOYSA-N

Compound name

N-(2,2-dimethylpropyl)-3-hydroxy-5-oxo-2-(2-phenylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide

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]+	498.24864	220.4
[M+Na]+	520.23058	225.5
[M-H]-	496.23408	229.7
[M+NH4]+	515.27518	229.0
[M+K]+	536.20452	224.4
[M+H-H2O]+	480.23862	212.4
[M+HCOO]-	542.23956	238.2
[M+CH3COO]-	556.25521	242.8
[M+Na-2H]-	518.21603	219.4
[M]+	497.24081	229.3
[M]-	497.24191	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.24864

220.4

[M+Na]+

520.23058

225.5

[M-H]-

496.23408

229.7

[M+NH4]+

515.27518

229.0

[M+K]+

536.20452

224.4

[M+H-H2O]+

480.23862

212.4

[M+HCOO]-

542.23956

238.2

[M+CH3COO]-

556.25521

242.8

[M+Na-2H]-

518.21603

219.4

[M]+

497.24081

229.3

[M]-

497.24191

229.3

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

2-furancarboxamide, n-(2,2-dimethylpropyl)-2,5-dihydro-3-hydroxy-5-oxo-2-(2-phenylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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