CID 503439

Chembl175888

Structural Information

Molecular Formula
C16H17N5O4
SMILES
C1=CC=C(C=C1)COCCOCN2C=NC3=C2C(=O)NC(=NC3=O)N
InChI
InChI=1S/C16H17N5O4/c17-16-19-14(22)12-13(15(23)20-16)21(9-18-12)10-25-7-6-24-8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H3,17,19,20,22,23)
InChIKey
TZRXWOBFYHRJMN-UHFFFAOYSA-N
Compound name
6-amino-1-(2-phenylmethoxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

343.12805 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13533 178.4
[M+Na]+ 366.11727 187.6
[M-H]- 342.12077 181.9
[M+NH4]+ 361.16187 187.6
[M+K]+ 382.09121 187.1
[M+H-H2O]+ 326.12531 167.1
[M+HCOO]- 388.12625 198.1
[M+CH3COO]- 402.14190 188.1
[M+Na-2H]- 364.10272 182.5
[M]+ 343.12750 180.1
[M]- 343.12860 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.