PubChemLite - 114773-44-3 (C25H26ClN3O5)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)C(C)C(=O)O)Cl

InChI

InChI=1S/C25H26ClN3O5/c1-3-4-9-20-28-22(26)21(15(2)24(31)32)29(20)14-16-10-12-17(13-11-16)27-23(30)18-7-5-6-8-19(18)25(33)34/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)

InChIKey

PFXRMEFVSBLUAR-UHFFFAOYSA-N

Compound name

2-[[4-[[2-butyl-5-(1-carboxyethyl)-4-chloroimidazol-1-yl]methyl]phenyl]carbamoyl]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]+	484.16338	213.3
[M+Na]+	506.14532	218.2
[M-H]-	482.14882	218.3
[M+NH4]+	501.18992	218.7
[M+K]+	522.11926	212.4
[M+H-H2O]+	466.15336	203.9
[M+HCOO]-	528.15430	224.4
[M+CH3COO]-	542.16995	236.9
[M+Na-2H]-	504.13077	207.5
[M]+	483.15555	217.9
[M]-	483.15665	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.16338

213.3

[M+Na]+

506.14532

218.2

[M-H]-

482.14882

218.3

[M+NH4]+

501.18992

218.7

[M+K]+

522.11926

212.4

[M+H-H2O]+

466.15336

203.9

[M+HCOO]-

528.15430

224.4

[M+CH3COO]-

542.16995

236.9

[M+Na-2H]-

504.13077

207.5

[M]+

483.15555

217.9

[M]-

483.15665

217.9

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

114773-44-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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