CID 1330

1,3-dipropyl-8-p-sulfophenylxanthine

Structural Information

Molecular Formula
C17H20N4O5S
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
InChIKey
IWALGNIFYOBRKC-UHFFFAOYSA-N
Compound name
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

122
References

247
Patents

392.11545 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12273 192.7
[M+Na]+ 415.10467 205.1
[M-H]- 391.10817 194.6
[M+NH4]+ 410.14927 201.4
[M+K]+ 431.07861 198.0
[M+H-H2O]+ 375.11271 185.0
[M+HCOO]- 437.11365 204.6
[M+CH3COO]- 451.12930 213.8
[M+Na-2H]- 413.09012 193.8
[M]+ 392.11490 200.3
[M]- 392.11600 200.3
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

patents stripe