PubChemLite - Schembl5107466 (C32H33N7O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C(=O)NC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)N)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C32H33N7O5/c1-34-31(42)32(43)36-21-8-9-24-23(15-21)20(16-35-24)14-26(28(33)40)38-30(41)18-7-10-27-25(13-18)37-29(19-11-12-44-17-19)39(27)22-5-3-2-4-6-22/h7-13,15-17,22,26,35H,2-6,14H2,1H3,(H2,33,40)(H,34,42)(H,36,43)(H,38,41)/t26-/m0/s1

InChIKey

DCFNQRYHWBHDMU-SANMLTNESA-N

Compound name

N'-[3-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1H-indol-5-yl]-N-methyloxamide

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]+	596.26161	227.5
[M+Na]+	618.24355	227.4
[M-H]-	594.24705	239.0
[M+NH4]+	613.28815	229.0
[M+K]+	634.21749	225.5
[M+H-H2O]+	578.25159	218.6
[M+HCOO]-	640.25253	242.5
[M+CH3COO]-	654.26818	232.0
[M+Na-2H]-	616.22900	223.6
[M]+	595.25378	226.9
[M]-	595.25488	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.26161

227.5

[M+Na]+

618.24355

227.4

[M-H]-

594.24705

239.0

[M+NH4]+

613.28815

229.0

[M+K]+

634.21749

225.5

[M+H-H2O]+

578.25159

218.6

[M+HCOO]-

640.25253

242.5

[M+CH3COO]-

654.26818

232.0

[M+Na-2H]-

616.22900

223.6

[M]+

595.25378

226.9

[M]-

595.25488

226.9

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

Schembl5107466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe