PubChemLite - Sc-897 (C22H23Cl2N5O5)

Structural Information

Molecular Formula

SMILES

C1C(CN=C(N1)NC2=CC=CC(=C2)C(=O)NCC(=O)NC(CC(=O)O)C3=CC(=CC(=C3)Cl)Cl)O

InChI

InChI=1S/C22H23Cl2N5O5/c23-14-4-13(5-15(24)7-14)18(8-20(32)33)29-19(31)11-25-21(34)12-2-1-3-16(6-12)28-22-26-9-17(30)10-27-22/h1-7,17-18,30H,8-11H2,(H,25,34)(H,29,31)(H,32,33)(H2,26,27,28)

InChIKey

VVKVHFCQQNDLOT-UHFFFAOYSA-N

Compound name

3-(3,5-dichlorophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic 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]+	508.11492	208.4
[M+Na]+	530.09686	210.6
[M-H]-	506.10036	210.8
[M+NH4]+	525.14146	210.3
[M+K]+	546.07080	204.9
[M+H-H2O]+	490.10490	199.8
[M+HCOO]-	552.10584	213.3
[M+CH3COO]-	566.12149	239.7
[M+Na-2H]-	528.08231	206.7
[M]+	507.10709	207.1
[M]-	507.10819	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.11492

208.4

[M+Na]+

530.09686

210.6

[M-H]-

506.10036

210.8

[M+NH4]+

525.14146

210.3

[M+K]+

546.07080

204.9

[M+H-H2O]+

490.10490

199.8

[M+HCOO]-

552.10584

213.3

[M+CH3COO]-

566.12149

239.7

[M+Na-2H]-

528.08231

206.7

[M]+

507.10709

207.1

[M]-

507.10819

207.1

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

Sc-897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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