PubChemLite - 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5h-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9h)-one (C19H21N7O)

Structural Information

Molecular Formula

SMILES

C1CCC(=O)NC2=CC=CC(=C2)NC3=NC4=C(C1)C=NN4C(=N3)NC5CC5

InChI

InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)

InChIKey

HIJNSOUPEZHEMC-UHFFFAOYSA-N

Compound name

18-(cyclopropylamino)-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-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]+	364.18804	190.8
[M+Na]+	386.16998	200.0
[M-H]-	362.17348	185.9
[M+NH4]+	381.21458	192.4
[M+K]+	402.14392	191.5
[M+H-H2O]+	346.17802	184.4
[M+HCOO]-	408.17896	198.9
[M+CH3COO]-	422.19461	195.6
[M+Na-2H]-	384.15543	195.6
[M]+	363.18021	187.9
[M]-	363.18131	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.18804

190.8

[M+Na]+

386.16998

200.0

[M-H]-

362.17348

185.9

[M+NH4]+

381.21458

192.4

[M+K]+

402.14392

191.5

[M+H-H2O]+

346.17802

184.4

[M+HCOO]-

408.17896

198.9

[M+CH3COO]-

422.19461

195.6

[M+Na-2H]-

384.15543

195.6

[M]+

363.18021

187.9

[M]-

363.18131

187.9

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

19-(cyclopropylamino)-4,6,7,15-tetrahydro-5h-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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