CID 467903

Chembl171629

Structural Information

Molecular Formula

C₁₈H₂₅N₅

SMILES

CCCCC1=CC2=C(N1C(C)(C)C)C=CC3=C2C(=NC(=N3)N)N

InChI

InChI=1S/C18H25N5/c1-5-6-7-11-10-12-14(23(11)18(2,3)4)9-8-13-15(12)16(19)22-17(20)21-13/h8-10H,5-7H2,1-4H3,(H4,19,20,21,22)

InChIKey

DRZMRPPLYPKPTL-UHFFFAOYSA-N

Compound name

8-butyl-7-tert-butylpyrrolo[3,2-f]quinazoline-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 311.211 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	312.21828	181.6
[M+Na]+	334.20022	192.2
[M-H]-	310.20372	183.4
[M+NH4]+	329.24482	196.4
[M+K]+	350.17416	185.9
[M+H-H2O]+	294.20826	173.4
[M+HCOO]-	356.20920	200.0
[M+CH3COO]-	370.22485	215.5
[M+Na-2H]-	332.18567	185.5
[M]+	311.21045	184.0
[M]-	311.21155	184.0

Literature stripe

literature stripe

Patent stripe

patents stripe