PubChemLite - Ci-1044 (C23H19N5O2)

Structural Information

Molecular Formula

SMILES

C1CN2C(=O)[C@@H](N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5

InChI

InChI=1S/C23H19N5O2/c24-17-11-15-8-10-28-20(15)18(12-17)19(14-5-2-1-3-6-14)26-21(23(28)30)27-22(29)16-7-4-9-25-13-16/h1-7,9,11-13,21H,8,10,24H2,(H,27,29)/t21-/m0/s1

InChIKey

XGXOSJSGDNPEEF-NRFANRHFSA-N

Compound name

N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-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]+	398.16115	199.0
[M+Na]+	420.14309	206.0
[M-H]-	396.14659	207.5
[M+NH4]+	415.18769	208.5
[M+K]+	436.11703	203.5
[M+H-H2O]+	380.15113	188.0
[M+HCOO]-	442.15207	215.9
[M+CH3COO]-	456.16772	207.2
[M+Na-2H]-	418.12854	201.5
[M]+	397.15332	195.3
[M]-	397.15442	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.16115

199.0

[M+Na]+

420.14309

206.0

[M-H]-

396.14659

207.5

[M+NH4]+

415.18769

208.5

[M+K]+

436.11703

203.5

[M+H-H2O]+

380.15113

188.0

[M+HCOO]-

442.15207

215.9

[M+CH3COO]-

456.16772

207.2

[M+Na-2H]-

418.12854

201.5

[M]+

397.15332

195.3

[M]-

397.15442

195.3

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

Ci-1044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe