PubChemLite - Chembl303990 (C23H17F2N3O)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CC(F)F)CNC4=O

InChI

InChI=1S/C23H17F2N3O/c1-27-15-8-4-2-6-12(15)19-20-14(10-26-23(20)29)18-13-7-3-5-9-16(13)28(11-17(24)25)22(18)21(19)27/h2-9,17H,10-11H2,1H3,(H,26,29)

InChIKey

SEAHSSUYMJWMKY-UHFFFAOYSA-N

Compound name

23-(2,2-difluoroethyl)-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

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]+	390.14125	192.0
[M+Na]+	412.12319	206.3
[M-H]-	388.12669	195.8
[M+NH4]+	407.16779	209.8
[M+K]+	428.09713	196.9
[M+H-H2O]+	372.13123	183.2
[M+HCOO]-	434.13217	207.2
[M+CH3COO]-	448.14782	202.5
[M+Na-2H]-	410.10864	190.9
[M]+	389.13342	196.6
[M]-	389.13452	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.14125

192.0

[M+Na]+

412.12319

206.3

[M-H]-

388.12669

195.8

[M+NH4]+

407.16779

209.8

[M+K]+

428.09713

196.9

[M+H-H2O]+

372.13123

183.2

[M+HCOO]-

434.13217

207.2

[M+CH3COO]-

448.14782

202.5

[M+Na-2H]-

410.10864

190.9

[M]+

389.13342

196.6

[M]-

389.13452

196.6

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

Chembl303990

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe