Chembl3542401 (C22H29FN4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=C(NC(=C1C)CC2C3=C(C=CC(=C3)F)NC2=O)C

InChI

InChI=1S/C22H29FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11,17,25H,5-6,9-10,12H2,1-4H3,(H,24,29)(H,26,28)

InChIKey

NRDHEYRGEVUWJD-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)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]+	401.23473	199.5
[M+Na]+	423.21667	205.4
[M-H]-	399.22017	202.5
[M+NH4]+	418.26127	211.7
[M+K]+	439.19061	199.6
[M+H-H2O]+	383.22471	190.5
[M+HCOO]-	445.22565	216.6
[M+CH3COO]-	459.24130	230.2
[M+Na-2H]-	421.20212	194.1
[M]+	400.22690	199.6
[M]-	400.22800	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23473

199.5

[M+Na]+

423.21667

205.4

[M-H]-

399.22017

202.5

[M+NH4]+

418.26127

211.7

[M+K]+

439.19061

199.6

[M+H-H2O]+

383.22471

190.5

[M+HCOO]-

445.22565

216.6

[M+CH3COO]-

459.24130

230.2

[M+Na-2H]-

421.20212

194.1

[M]+

400.22690

199.6

[M]-

400.22800

199.6

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

Chembl3542401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe