CID 3069881

7-(3-guanidino-2-hydroxypropyl)theophylline hemisulfate (salt)

Structural Information

Molecular Formula
C11H17N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN=C(N)N)O
InChI
InChI=1S/C11H17N7O3/c1-16-8-7(9(20)17(2)11(16)21)18(5-15-8)4-6(19)3-14-10(12)13/h5-6,19H,3-4H2,1-2H3,(H4,12,13,14)
InChIKey
DLHKZNNKEKWHQW-UHFFFAOYSA-N
Compound name
2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13928 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14656 166.6
[M+Na]+ 318.12850 177.3
[M-H]- 294.13200 167.2
[M+NH4]+ 313.17310 178.9
[M+K]+ 334.10244 173.8
[M+H-H2O]+ 278.13654 158.0
[M+HCOO]- 340.13748 188.2
[M+CH3COO]- 354.15313 211.4
[M+Na-2H]- 316.11395 169.1
[M]+ 295.13873 169.0
[M]- 295.13983 169.0
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.