PubChemLite - 4-[[3-(4-tert-butoxy-pyrimidin-2-yl)-3-oxo-propionyl]-(3,4-dichloro-benzyl)-amino]-benzoic acid (C25H23Cl2N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H23Cl2N3O5/c1-25(2,3)35-21-10-11-28-23(29-21)20(31)13-22(32)30(14-15-4-9-18(26)19(27)12-15)17-7-5-16(6-8-17)24(33)34/h4-12H,13-14H2,1-3H3,(H,33,34)

InChIKey

LLZMXMJCZUJVRT-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[3-[4-[(2-methylpropan-2-yl)oxy]pyrimidin-2-yl]-3-oxopropanoyl]amino]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]+	516.10878	213.4
[M+Na]+	538.09072	219.4
[M-H]-	514.09422	220.1
[M+NH4]+	533.13532	217.5
[M+K]+	554.06466	214.7
[M+H-H2O]+	498.09876	203.4
[M+HCOO]-	560.09970	220.3
[M+CH3COO]-	574.11535	243.3
[M+Na-2H]-	536.07617	212.7
[M]+	515.10095	221.5
[M]-	515.10205	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.10878

213.4

[M+Na]+

538.09072

219.4

[M-H]-

514.09422

220.1

[M+NH4]+

533.13532

217.5

[M+K]+

554.06466

214.7

[M+H-H2O]+

498.09876

203.4

[M+HCOO]-

560.09970

220.3

[M+CH3COO]-

574.11535

243.3

[M+Na-2H]-

536.07617

212.7

[M]+

515.10095

221.5

[M]-

515.10205

221.5

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

4-[[3-(4-tert-butoxy-pyrimidin-2-yl)-3-oxo-propionyl]-(3,4-dichloro-benzyl)-amino]-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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