PubChemLite - Chembl591560 (C28H28N4O5)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC1=CC=C(C=C1)C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C28H28N4O5/c1-17(26(33)30-21-10-7-18(8-11-21)28(35)36)29-27(34)19-9-12-24-23(15-19)31-25(20-13-14-37-16-20)32(24)22-5-3-2-4-6-22/h7-17,22H,2-6H2,1H3,(H,29,34)(H,30,33)(H,35,36)

InChIKey

KIXUYPGQLHRJLT-UHFFFAOYSA-N

Compound name

4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]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]+	501.21324	214.9
[M+Na]+	523.19518	216.4
[M-H]-	499.19868	225.5
[M+NH4]+	518.23978	219.3
[M+K]+	539.16912	213.6
[M+H-H2O]+	483.20322	204.8
[M+HCOO]-	545.20416	229.8
[M+CH3COO]-	559.21981	221.1
[M+Na-2H]-	521.18063	211.1
[M]+	500.20541	213.8
[M]-	500.20651	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21324

214.9

[M+Na]+

523.19518

216.4

[M-H]-

499.19868

225.5

[M+NH4]+

518.23978

219.3

[M+K]+

539.16912

213.6

[M+H-H2O]+

483.20322

204.8

[M+HCOO]-

545.20416

229.8

[M+CH3COO]-

559.21981

221.1

[M+Na-2H]-

521.18063

211.1

[M]+

500.20541

213.8

[M]-

500.20651

213.8

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

Chembl591560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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