CID 3008349

11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-ol

Structural Information

Molecular Formula
C21H17N7O
SMILES
C1=CC=C2C(=C1)C=CC3=C(N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N)C=CC=C3O
InChI
InChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-13(25-18)11-28-15-5-2-1-4-12(15)8-9-14-16(28)6-3-7-17(14)29/h1-10,29H,11H2,(H4,22,23,24,26,27)
InChIKey
WRQZXXRQWFOOKZ-UHFFFAOYSA-N
Compound name
11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.14944 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15672 198.6
[M+Na]+ 406.13866 209.7
[M-H]- 382.14216 202.3
[M+NH4]+ 401.18326 205.1
[M+K]+ 422.11260 205.4
[M+H-H2O]+ 366.14670 186.2
[M+HCOO]- 428.14764 212.3
[M+CH3COO]- 442.16329 206.1
[M+Na-2H]- 404.12411 206.3
[M]+ 383.14889 195.3
[M]- 383.14999 195.3
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

No patent data available for this compound.