PubChemLite - Mre 3008-f20 (C21H20N8O3)

Structural Information

Molecular Formula

SMILES

CCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5=CC=C(C=C5)OC

InChI

InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)

InChIKey

CJRNHKSLHHWUAB-UHFFFAOYSA-N

Compound name

1-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea

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]+	433.17311	196.3
[M+Na]+	455.15505	206.9
[M-H]-	431.15855	204.6
[M+NH4]+	450.19965	203.5
[M+K]+	471.12899	202.5
[M+H-H2O]+	415.16309	185.9
[M+HCOO]-	477.16403	216.9
[M+CH3COO]-	491.17968	206.1
[M+Na-2H]-	453.14050	198.6
[M]+	432.16528	205.0
[M]-	432.16638	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17311

196.3

[M+Na]+

455.15505

206.9

[M-H]-

431.15855

204.6

[M+NH4]+

450.19965

203.5

[M+K]+

471.12899

202.5

[M+H-H2O]+

415.16309

185.9

[M+HCOO]-

477.16403

216.9

[M+CH3COO]-

491.17968

206.1

[M+Na-2H]-

453.14050

198.6

[M]+

432.16528

205.0

[M]-

432.16638

205.0

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

Mre 3008-f20

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe