PubChemLite - Nsc724167 (C23H21N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21N7O3/c1-14-6-12-26-21-19(14)30(18(31)13-27-28-22(32)15-7-10-24-11-8-15)23(33)17-3-2-9-25-20(17)29(21)16-4-5-16/h2-3,6-12,16,27H,4-5,13H2,1H3,(H,28,32)

InChIKey

DHWICXAQFFYMHD-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]pyridine-4-carbohydrazide

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]+	444.17788	216.9
[M+Na]+	466.15982	225.1
[M-H]-	442.16332	223.1
[M+NH4]+	461.20442	216.2
[M+K]+	482.13376	221.6
[M+H-H2O]+	426.16786	204.3
[M+HCOO]-	488.16880	231.0
[M+CH3COO]-	502.18445	222.4
[M+Na-2H]-	464.14527	220.1
[M]+	443.17005	216.7
[M]-	443.17115	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17788

216.9

[M+Na]+

466.15982

225.1

[M-H]-

442.16332

223.1

[M+NH4]+

461.20442

216.2

[M+K]+

482.13376

221.6

[M+H-H2O]+

426.16786

204.3

[M+HCOO]-

488.16880

231.0

[M+CH3COO]-

502.18445

222.4

[M+Na-2H]-

464.14527

220.1

[M]+

443.17005

216.7

[M]-

443.17115

216.7

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

Nsc724167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe