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]+ 331.155346 176.0
[M+Na]+ 353.137288 184.5
[M-H]- 329.140794 180.8
[M+NH4]+ 348.181893 186.6
[M+K]+ 369.111228 176.0
[M+H-H2O]+ 313.145330 165.4
[M+HCOO]- 375.146271 195.8
[M+CH3COO]- 389.161921 185.7
[M+Na-2H]- 351.122736 182.3
[M]+ 330.14752142 175.3
[M]- 330.14861858 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.