CID 446744

[n-(2,4-diaminopteridin-6-yl)-methyl]-dibenz[b,f]azepine

Structural Information

Molecular Formula
C21H17N7
SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N
InChI
InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
InChIKey
NXCCIJQEAKMFGW-UHFFFAOYSA-N
Compound name
6-(benzo[b][1]benzazepin-11-ylmethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

4
Patents

367.15454 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16182 194.0
[M+Na]+ 390.14376 204.9
[M-H]- 366.14726 198.3
[M+NH4]+ 385.18836 201.5
[M+K]+ 406.11770 200.0
[M+H-H2O]+ 350.15180 181.2
[M+HCOO]- 412.15274 208.9
[M+CH3COO]- 426.16839 202.0
[M+Na-2H]- 388.12921 202.7
[M]+ 367.15399 190.6
[M]- 367.15509 190.6
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