CID 4369433

3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one

Structural Information

Molecular Formula
C20H18N4O
SMILES
C1=CC=C(C=C1)C2=C(NC3=C2C(=NC=N3)NCCO)C4=CC=CC=C4
InChI
InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
InChIKey
MPJYGQHMIFDQIN-UHFFFAOYSA-N
Compound name
2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.14807 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15535 176.0
[M+Na]+ 353.13729 184.5
[M-H]- 329.14079 180.8
[M+NH4]+ 348.18189 186.6
[M+K]+ 369.11123 176.0
[M+H-H2O]+ 313.14533 165.4
[M+HCOO]- 375.14627 195.8
[M+CH3COO]- 389.16192 185.7
[M+Na-2H]- 351.12274 182.3
[M]+ 330.14752 175.3
[M]- 330.14862 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.