PubChemLite - 3-[[2-(2-benzoyl-n-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid (C29H29N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CN(C1=CC=CC=C1C(=O)C2=CC=CC=C2)C(=O)CNC(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)

InChIKey

LROWLFSPDIVWSD-UHFFFAOYSA-N

Compound name

3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid

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]+	532.20784	224.3
[M+Na]+	554.18978	223.3
[M-H]-	530.19328	232.6
[M+NH4]+	549.23438	226.9
[M+K]+	570.16372	223.4
[M+H-H2O]+	514.19782	213.3
[M+HCOO]-	576.19876	242.4
[M+CH3COO]-	590.21441	254.0
[M+Na-2H]-	552.17523	222.8
[M]+	531.20001	226.2
[M]-	531.20111	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.20784

224.3

[M+Na]+

554.18978

223.3

[M-H]-

530.19328

232.6

[M+NH4]+

549.23438

226.9

[M+K]+

570.16372

223.4

[M+H-H2O]+

514.19782

213.3

[M+HCOO]-

576.19876

242.4

[M+CH3COO]-

590.21441

254.0

[M+Na-2H]-

552.17523

222.8

[M]+

531.20001

226.2

[M]-

531.20111

226.2

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

3-[[2-(2-benzoyl-n-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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