PubChemLite - Tert-butyl 4-[(3-{[(2-hydroxyethyl)(methyl)amino]carbonyl}phenyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoate (C29H32N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC(=C3)C(=O)N(C)CCO

InChI

InChI=1S/C29H32N2O6/c1-29(2,3)37-28(36)25(33)18-26(34)31(19-20-12-13-21-8-5-6-9-22(21)16-20)24-11-7-10-23(17-24)27(35)30(4)14-15-32/h5-13,16-17,32H,14-15,18-19H2,1-4H3

InChIKey

DKPZVCBPKLIGEV-UHFFFAOYSA-N

Compound name

tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

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]+	505.23332	221.7
[M+Na]+	527.21526	222.1
[M-H]-	503.21876	228.8
[M+NH4]+	522.25986	227.9
[M+K]+	543.18920	221.9
[M+H-H2O]+	487.22330	211.6
[M+HCOO]-	549.22424	238.2
[M+CH3COO]-	563.23989	251.3
[M+Na-2H]-	525.20071	220.2
[M]+	504.22549	226.9
[M]-	504.22659	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.23332

221.7

[M+Na]+

527.21526

222.1

[M-H]-

503.21876

228.8

[M+NH4]+

522.25986

227.9

[M+K]+

543.18920

221.9

[M+H-H2O]+

487.22330

211.6

[M+HCOO]-

549.22424

238.2

[M+CH3COO]-

563.23989

251.3

[M+Na-2H]-

525.20071

220.2

[M]+

504.22549

226.9

[M]-

504.22659

226.9

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

Tert-butyl 4-[(3-{[(2-hydroxyethyl)(methyl)amino]carbonyl}phenyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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