PubChemLite - N-[2-[[2-(acetonylamino)-1-benzyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-2,3-dimethyl-butanamide (C27H35N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)C

InChI

InChI=1S/C27H35N3O5/c1-17(2)19(4)25(33)29-24(15-21-10-12-22(32)13-11-21)27(35)30-23(26(34)28-16-18(3)31)14-20-8-6-5-7-9-20/h5-13,17,19,23-24,32H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,35)

InChIKey

QTQIXGHOZLKDGY-UHFFFAOYSA-N

Compound name

N-[3-(4-hydroxyphenyl)-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]propan-2-yl]-2,3-dimethylbutanamide

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]+	482.26494	220.5
[M+Na]+	504.24688	217.6
[M-H]-	480.25038	223.7
[M+NH4]+	499.29148	224.9
[M+K]+	520.22082	216.6
[M+H-H2O]+	464.25492	210.7
[M+HCOO]-	526.25586	235.8
[M+CH3COO]-	540.27151	247.5
[M+Na-2H]-	502.23233	213.1
[M]+	481.25711	219.6
[M]-	481.25821	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.26494

220.5

[M+Na]+

504.24688

217.6

[M-H]-

480.25038

223.7

[M+NH4]+

499.29148

224.9

[M+K]+

520.22082

216.6

[M+H-H2O]+

464.25492

210.7

[M+HCOO]-

526.25586

235.8

[M+CH3COO]-

540.27151

247.5

[M+Na-2H]-

502.23233

213.1

[M]+

481.25711

219.6

[M]-

481.25821

219.6

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

N-[2-[[2-(acetonylamino)-1-benzyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-2,3-dimethyl-butanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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