Fr236913 (C24H26N6O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N

InChI

InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1

InChIKey

KCCUBLLGAMGDJL-HXUWFJFHSA-N

Compound name

1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-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]+	447.213906	201.6
[M+Na]+	469.195848	205.3
[M-H]-	445.199354	207.9
[M+NH4]+	464.240453	208.7
[M+K]+	485.169788	200.3
[M+H-H2O]+	429.203890	190.9
[M+HCOO]-	491.204831	221.8
[M+CH3COO]-	505.220481	235.1
[M+Na-2H]-	467.181296	201.8
[M]+	446.20608142	202.4
[M]-	446.20717858	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.213906

201.6

[M+Na]+

469.195848

205.3

[M-H]-

445.199354

207.9

[M+NH4]+

464.240453

208.7

[M+K]+

485.169788

200.3

[M+H-H2O]+

429.203890

190.9

[M+HCOO]-

491.204831

221.8

[M+CH3COO]-

505.220481

235.1

[M+Na-2H]-

467.181296

201.8

[M]+

446.20608142

202.4

[M]-

446.20717858

202.4

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

Fr236913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe