Schembl14032582 (C31H33N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H33N5O5/c37-12-11-32-31(40)27(15-21-17-33-25-8-7-23(38)16-24(21)25)35-30(39)19-6-9-28-26(14-19)34-29(20-10-13-41-18-20)36(28)22-4-2-1-3-5-22/h6-10,13-14,16-18,22,27,33,37-38H,1-5,11-12,15H2,(H,32,40)(H,35,39)/t27-/m0/s1

InChIKey

NQZJRYKGBLFLAJ-MHZLTWQESA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(2-hydroxyethylamino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]benzimidazole-5-carboxamide

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]+	556.255446	220.4
[M+Na]+	578.237388	222.0
[M-H]-	554.240894	229.6
[M+NH4]+	573.281993	223.2
[M+K]+	594.211328	217.9
[M+H-H2O]+	538.245430	211.7
[M+HCOO]-	600.246371	232.9
[M+CH3COO]-	614.262021	225.4
[M+Na-2H]-	576.222836	216.2
[M]+	555.24762142	220.5
[M]-	555.24871858	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.255446

220.4

[M+Na]+

578.237388

222.0

[M-H]-

554.240894

229.6

[M+NH4]+

573.281993

223.2

[M+K]+

594.211328

217.9

[M+H-H2O]+

538.245430

211.7

[M+HCOO]-

600.246371

232.9

[M+CH3COO]-

614.262021

225.4

[M+Na-2H]-

576.222836

216.2

[M]+

555.24762142

220.5

[M]-

555.24871858

220.5

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

Schembl14032582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe