CID 5311479

Psb 1115

Structural Information

Molecular Formula
C14H14N4O5S
SMILES
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
InChIKey
UYDRRQPGDSIMNU-UHFFFAOYSA-N
Compound name
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

180
Patents

350.06848 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07576 179.7
[M+Na]+ 373.05770 192.4
[M-H]- 349.06120 180.5
[M+NH4]+ 368.10230 189.2
[M+K]+ 389.03164 185.0
[M+H-H2O]+ 333.06574 172.7
[M+HCOO]- 395.06668 191.2
[M+CH3COO]- 409.08233 201.7
[M+Na-2H]- 371.04315 182.6
[M]+ 350.06793 184.3
[M]- 350.06903 184.3
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