PubChemLite - Schembl5121393 (C28H27N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(N=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C28H27N5O5/c34-19-6-7-21-20(13-19)17(14-29-21)12-23(28(36)37)31-27(35)22-8-9-24-25(30-22)32-26(16-10-11-38-15-16)33(24)18-4-2-1-3-5-18/h6-11,13-15,18,23,29,34H,1-5,12H2,(H,31,35)(H,36,37)/t23-/m0/s1

InChIKey

RFDYHOGILZPEQN-QHCPKHFHSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)imidazo[4,5-b]pyridine-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)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]+	514.20851	210.9
[M+Na]+	536.19045	214.7
[M-H]-	512.19395	219.5
[M+NH4]+	531.23505	214.4
[M+K]+	552.16439	210.6
[M+H-H2O]+	496.19849	202.1
[M+HCOO]-	558.19943	222.0
[M+CH3COO]-	572.21508	216.9
[M+Na-2H]-	534.17590	206.5
[M]+	513.20068	211.1
[M]-	513.20178	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20851

210.9

[M+Na]+

536.19045

214.7

[M-H]-

512.19395

219.5

[M+NH4]+

531.23505

214.4

[M+K]+

552.16439

210.6

[M+H-H2O]+

496.19849

202.1

[M+HCOO]-

558.19943

222.0

[M+CH3COO]-

572.21508

216.9

[M+Na-2H]-

534.17590

206.5

[M]+

513.20068

211.1

[M]-

513.20178

211.1

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

Schembl5121393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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