PubChemLite - Schembl5116693 (C28H28N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C(=O)N)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C28H28N4O5/c29-25(33)18-8-6-17(7-9-18)14-23(28(35)36)31-27(34)19-10-11-24-22(15-19)30-26(20-12-13-37-16-20)32(24)21-4-2-1-3-5-21/h6-13,15-16,21,23H,1-5,14H2,(H2,29,33)(H,31,34)(H,35,36)/t23-/m0/s1

InChIKey

QJWJFRSBJYERHY-QHCPKHFHSA-N

Compound name

(2S)-3-(4-carbamoylphenyl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]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]+	501.21324	214.9
[M+Na]+	523.19518	216.3
[M-H]-	499.19868	225.0
[M+NH4]+	518.23978	218.9
[M+K]+	539.16912	213.3
[M+H-H2O]+	483.20322	204.9
[M+HCOO]-	545.20416	229.2
[M+CH3COO]-	559.21981	220.8
[M+Na-2H]-	521.18063	210.1
[M]+	500.20541	212.9
[M]-	500.20651	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21324

214.9

[M+Na]+

523.19518

216.3

[M-H]-

499.19868

225.0

[M+NH4]+

518.23978

218.9

[M+K]+

539.16912

213.3

[M+H-H2O]+

483.20322

204.9

[M+HCOO]-

545.20416

229.2

[M+CH3COO]-

559.21981

220.8

[M+Na-2H]-

521.18063

210.1

[M]+

500.20541

212.9

[M]-

500.20651

212.9

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

Schembl5116693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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