CID 3044516

Brn 0627247

Structural Information

Molecular Formula

C₂₂H₂₁N₃O

SMILES

CC1=C2C(=C(N1)C3=CC=CC=C3)N(C(=O)N=C2C4=CC=CC=C4)C(C)C

InChI

InChI=1S/C22H21N3O/c1-14(2)25-21-18(15(3)23-20(21)17-12-8-5-9-13-17)19(24-22(25)26)16-10-6-4-7-11-16/h4-14,23H,1-3H3

InChIKey

KBMKYARFLGIVAV-UHFFFAOYSA-N

Compound name

5-methyl-4,7-diphenyl-1-propan-2-yl-6H-pyrrolo[3,4-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 343.16846 Da
Monoisotopic Mass: 4.5
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]+	344.175736	184.7
[M+Na]+	366.157678	195.3
[M-H]-	342.161184	191.3
[M+NH4]+	361.202283	196.2
[M+K]+	382.131618	187.1
[M+H-H2O]+	326.165720	174.1
[M+HCOO]-	388.166661	203.1
[M+CH3COO]-	402.182311	195.1
[M+Na-2H]-	364.143126	186.4
[M]+	343.16791142	186.4
[M]-	343.16900858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe