CID 467905

Chembl171765

Structural Information

Molecular Formula

C₁₈H₂₅N₅

SMILES

CCC(CC)N1C2=C(C=C1C(C)C)C3=C(C=C2)N=C(N=C3N)N

InChI

InChI=1S/C18H25N5/c1-5-11(6-2)23-14-8-7-13-16(17(19)22-18(20)21-13)12(14)9-15(23)10(3)4/h7-11H,5-6H2,1-4H3,(H4,19,20,21,22)

InChIKey

CMDIFEGBCSWKEJ-UHFFFAOYSA-N

Compound name

7-pentan-3-yl-8-propan-2-ylpyrrolo[3,2-f]quinazoline-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 311.211 Da
Monoisotopic Mass: 3.8
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	179.7
[M+Na]+	334.20022	189.2
[M-H]-	310.20372	181.4
[M+NH4]+	329.24482	194.2
[M+K]+	350.17416	183.5
[M+H-H2O]+	294.20826	171.1
[M+HCOO]-	356.20920	197.9
[M+CH3COO]-	370.22485	189.8
[M+Na-2H]-	332.18567	180.6
[M]+	311.21045	181.6
[M]-	311.21155	181.6

Literature stripe

literature stripe

Patent stripe

patents stripe