Pha-782584 (C22H28N4O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)O)NC2=O)C

InChI

InChI=1S/C22H28N4O3/c1-5-26(6-2)10-9-23-22(29)20-13(3)19(24-14(20)4)12-17-16-11-15(27)7-8-18(16)25-21(17)28/h7-8,11-12,24,27H,5-6,9-10H2,1-4H3,(H,23,29)(H,25,28)/b17-12-

InChIKey

YBNMTJYLJWAMGJ-ATVHPVEESA-N

Compound name

N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-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]+	397.22344	198.9
[M+Na]+	419.20538	204.4
[M-H]-	395.20888	202.1
[M+NH4]+	414.24998	210.6
[M+K]+	435.17932	198.5
[M+H-H2O]+	379.21342	191.2
[M+HCOO]-	441.21436	215.9
[M+CH3COO]-	455.23001	226.5
[M+Na-2H]-	417.19083	193.9
[M]+	396.21561	198.9
[M]-	396.21671	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.22344

198.9

[M+Na]+

419.20538

204.4

[M-H]-

395.20888

202.1

[M+NH4]+

414.24998

210.6

[M+K]+

435.17932

198.5

[M+H-H2O]+

379.21342

191.2

[M+HCOO]-

441.21436

215.9

[M+CH3COO]-

455.23001

226.5

[M+Na-2H]-

417.19083

193.9

[M]+

396.21561

198.9

[M]-

396.21671

198.9

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

Pha-782584

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe