CID 3008350

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

Structural Information

Molecular Formula
C23H19N7O3
SMILES
C1=CC=C2C(=C1)C=CC3=C(N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N)C=CC=C3OCC(=O)O
InChI
InChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-14(27-20)11-30-16-5-2-1-4-13(16)8-9-15-17(30)6-3-7-18(15)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29)
InChIKey
TWDLBECGBHLUIP-UHFFFAOYSA-N
Compound name
2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.15494 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.16222 210.0
[M+Na]+ 464.14416 219.3
[M-H]- 440.14766 213.5
[M+NH4]+ 459.18876 213.8
[M+K]+ 480.11810 216.8
[M+H-H2O]+ 424.15220 197.1
[M+HCOO]- 486.15314 222.4
[M+CH3COO]- 500.16879 216.3
[M+Na-2H]- 462.12961 216.3
[M]+ 441.15439 208.5
[M]- 441.15549 208.5
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

No patent data available for this compound.