PubChemLite - Nsc724170 (C22H19N7O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2C(=O)CNC(=O)C4=NC=CN=C4)C5CC5

InChI

InChI=1S/C22H19N7O3/c1-13-6-8-26-20-18(13)29(17(30)12-27-21(31)16-11-23-9-10-24-16)22(32)15-3-2-7-25-19(15)28(20)14-4-5-14/h2-3,6-11,14H,4-5,12H2,1H3,(H,27,31)

InChIKey

KBZNJJMMZRVHML-UHFFFAOYSA-N

Compound name

N-[2-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)-2-oxoethyl]pyrazine-2-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]+	430.16222	218.8
[M+Na]+	452.14416	228.2
[M-H]-	428.14766	223.8
[M+NH4]+	447.18876	217.5
[M+K]+	468.11810	223.8
[M+H-H2O]+	412.15220	205.3
[M+HCOO]-	474.15314	230.7
[M+CH3COO]-	488.16879	224.0
[M+Na-2H]-	450.12961	221.0
[M]+	429.15439	218.9
[M]-	429.15549	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.16222

218.8

[M+Na]+

452.14416

228.2

[M-H]-

428.14766

223.8

[M+NH4]+

447.18876

217.5

[M+K]+

468.11810

223.8

[M+H-H2O]+

412.15220

205.3

[M+HCOO]-

474.15314

230.7

[M+CH3COO]-

488.16879

224.0

[M+Na-2H]-

450.12961

221.0

[M]+

429.15439

218.9

[M]-

429.15549

218.9

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

Nsc724170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe