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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17574 184.7
[M+Na]+ 366.15768 195.3
[M-H]- 342.16118 191.3
[M+NH4]+ 361.20228 196.2
[M+K]+ 382.13162 187.1
[M+H-H2O]+ 326.16572 174.1
[M+HCOO]- 388.16666 203.1
[M+CH3COO]- 402.18231 195.1
[M+Na-2H]- 364.14313 186.4
[M]+ 343.16791 186.4
[M]- 343.16901 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe