CID 165368936

2857982-26-2

Structural Information

Molecular Formula
C20H21N5
SMILES
CN(C)CC#CC1=CC2=C(C=C1)NC3=C2C4=NC(=NC=C4CCC3)N
InChI
InChI=1S/C20H21N5/c1-25(2)10-4-5-13-8-9-16-15(11-13)18-17(23-16)7-3-6-14-12-22-20(21)24-19(14)18/h8-9,11-12,23H,3,6-7,10H2,1-2H3,(H2,21,22,24)
InChIKey
DORZPJWJOBMQKC-UHFFFAOYSA-N
Compound name
16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.1797 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18698 183.9
[M+Na]+ 354.16892 194.4
[M-H]- 330.17242 184.8
[M+NH4]+ 349.21352 195.5
[M+K]+ 370.14286 187.5
[M+H-H2O]+ 314.17696 168.8
[M+HCOO]- 376.17790 195.5
[M+CH3COO]- 390.19355 191.1
[M+Na-2H]- 352.15437 186.2
[M]+ 331.17915 175.9
[M]- 331.18025 175.9
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.