CID 481460

Chembl342086

Structural Information

Molecular Formula
C21H19N7
SMILES
C1CC2=CC=CC=C2N(C3=CC=CC=C31)CC4=CN=C5C(=N4)C(=NC(=N5)N)N
InChI
InChI=1S/C21H19N7/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/h1-8,11H,9-10,12H2,(H4,22,23,24,26,27)
InChIKey
QQZVNNFURYIWAD-UHFFFAOYSA-N
Compound name
6-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

369.1702 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.17748 194.2
[M+Na]+ 392.15942 204.2
[M-H]- 368.16292 198.1
[M+NH4]+ 387.20402 201.6
[M+K]+ 408.13336 199.4
[M+H-H2O]+ 352.16746 181.2
[M+HCOO]- 414.16840 207.8
[M+CH3COO]- 428.18405 201.7
[M+Na-2H]- 390.14487 202.0
[M]+ 369.16965 189.5
[M]- 369.17075 189.5
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