PubChemLite - Schembl29448189 (C22H20Cl2F3N5O5)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)NC2=CC(=CC(=C2)C(F)(F)F)C(=O)NCC(=O)NC(CC(=O)O)C3=C(C(=CC(=C3)Cl)Cl)O

InChI

InChI=1S/C22H20Cl2F3N5O5/c23-12-6-14(19(36)15(24)7-12)16(8-18(34)35)32-17(33)9-30-20(37)10-3-11(22(25,26)27)5-13(4-10)31-21-28-1-2-29-21/h3-7,16,36H,1-2,8-9H2,(H,30,37)(H,32,33)(H,34,35)(H2,28,29,31)

InChIKey

KNSNDBICRGDARY-UHFFFAOYSA-N

Compound name

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-(trifluoromethyl)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]+	562.08663	215.9
[M+Na]+	584.06857	220.0
[M-H]-	560.07207	215.9
[M+NH4]+	579.11317	217.8
[M+K]+	600.04251	213.7
[M+H-H2O]+	544.07661	206.0
[M+HCOO]-	606.07755	218.4
[M+CH3COO]-	620.09320	247.4
[M+Na-2H]-	582.05402	211.9
[M]+	561.07880	213.5
[M]-	561.07990	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.08663

215.9

[M+Na]+

584.06857

220.0

[M-H]-

560.07207

215.9

[M+NH4]+

579.11317

217.8

[M+K]+

600.04251

213.7

[M+H-H2O]+

544.07661

206.0

[M+HCOO]-

606.07755

218.4

[M+CH3COO]-

620.09320

247.4

[M+Na-2H]-

582.05402

211.9

[M]+

561.07880

213.5

[M]-

561.07990

213.5

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

Schembl29448189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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