CID 46937152

(4as)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2h-dibenzo[b,f]azepin-8-ol

Structural Information

Molecular Formula
C21H19N7O
SMILES
C1C=C[C@H]2C(=C1)C=CC3=C(N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N)C=CC(=C3)O
InChI
InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
InChIKey
PCBWLKUEKANDCL-INIZCTEOSA-N
Compound name
(10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

385.1651 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17238 198.9
[M+Na]+ 408.15432 209.0
[M-H]- 384.15782 202.1
[M+NH4]+ 403.19892 205.2
[M+K]+ 424.12826 204.7
[M+H-H2O]+ 368.16236 186.3
[M+HCOO]- 430.16330 211.2
[M+CH3COO]- 444.17895 205.9
[M+Na-2H]- 406.13977 205.6
[M]+ 385.16455 194.3
[M]- 385.16565 194.3
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

patents stripe