PubChemLite - 316173-57-6 (C20H19N7O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

InChI

InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)

InChIKey

AEULVFLPCJOBCE-UHFFFAOYSA-N

Compound name

4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

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]+	390.16731	188.3
[M+Na]+	412.14925	200.7
[M-H]-	388.15275	195.7
[M+NH4]+	407.19385	197.4
[M+K]+	428.12319	195.2
[M+H-H2O]+	372.15729	177.9
[M+HCOO]-	434.15823	208.1
[M+CH3COO]-	448.17388	198.9
[M+Na-2H]-	410.13470	189.4
[M]+	389.15948	196.4
[M]-	389.16058	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.16731

188.3

[M+Na]+

412.14925

200.7

[M-H]-

388.15275

195.7

[M+NH4]+

407.19385

197.4

[M+K]+

428.12319

195.2

[M+H-H2O]+

372.15729

177.9

[M+HCOO]-

434.15823

208.1

[M+CH3COO]-

448.17388

198.9

[M+Na-2H]-

410.13470

189.4

[M]+

389.15948

196.4

[M]-

389.16058

196.4

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

316173-57-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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