CID 3068864

1,3-propanediamine, n-ethyl-n'-(6-methyl-5h-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)-, hemihydrate

Structural Information

Molecular Formula
C20H23N5
SMILES
CCNCCCNC1=NC=CC2=C(C3=C(C=C21)C4=C(N3)C=CN=C4)C
InChI
InChI=1S/C20H23N5/c1-3-21-7-4-8-23-20-16-11-15-17-12-22-9-6-18(17)25-19(15)13(2)14(16)5-10-24-20/h5-6,9-12,21,25H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKey
RUPSDCVSULNLGQ-UHFFFAOYSA-N
Compound name
N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

333.19534 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.20262 180.9
[M+Na]+ 356.18456 196.1
[M+NH4]+ 351.22916 189.0
[M+K]+ 372.15850 188.3
[M-H]- 332.18806 184.7
[M+Na-2H]- 354.17001 187.2
[M]+ 333.19479 184.2
[M]- 333.19589 184.2
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

patents stripe