PubChemLite - Iti214 free base (C29H26FN7O)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C(N(N=C2N3C1=N[C@H]4[C@@H]3CCC4)CC5=CC=C(C=C5)C6=NC(=CC=C6)F)NC7=CC=CC=C7

InChI

InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1

InChIKey

BBIPVJCGIASXJB-PKTZIBPZSA-N

Compound name

(11R,15S)-5-anilino-4-[[4-(6-fluoropyridin-2-yl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-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]+	508.22558	223.2
[M+Na]+	530.20752	237.5
[M+NH4]+	525.25212	229.1
[M+K]+	546.18146	234.5
[M-H]-	506.21102	228.5
[M+Na-2H]-	528.19297	228.3
[M]+	507.21775	226.6
[M]-	507.21885	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.22558

223.2

[M+Na]+

530.20752

237.5

[M+NH4]+

525.25212

229.1

[M+K]+

546.18146

234.5

[M-H]-

506.21102

228.5

[M+Na-2H]-

528.19297

228.3

[M]+

507.21775

226.6

[M]-

507.21885

226.6

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

Iti214 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe