CID 135906630

7-(2,3-dihydroxypropyl)-8-(2-(3-oxo-2-indolinylene)hydrazino)theophylline

Structural Information

Molecular Formula
C18H19N7O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N=NC3=C(C4=CC=CC=C4N3)O)CC(CO)O
InChI
InChI=1S/C18H19N7O5/c1-23-15-12(16(29)24(2)18(23)30)25(7-9(27)8-26)17(20-15)22-21-14-13(28)10-5-3-4-6-11(10)19-14/h3-6,9,19,26-28H,7-8H2,1-2H3
InChIKey
MGDZMSUXBQEHNB-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-8-[(3-hydroxy-1H-indol-2-yl)diazenyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.14478 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15206 195.1
[M+Na]+ 436.13400 207.4
[M-H]- 412.13750 198.7
[M+NH4]+ 431.17860 203.4
[M+K]+ 452.10794 201.8
[M+H-H2O]+ 396.14204 186.3
[M+HCOO]- 458.14298 214.4
[M+CH3COO]- 472.15863 204.7
[M+Na-2H]- 434.11945 197.4
[M]+ 413.14423 202.6
[M]- 413.14533 202.6
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.