CID 127607

Griseolic acid

Structural Information

Molecular Formula
C14H13N5O8
SMILES
C1=C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OC1(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C14H13N5O8/c15-9-5-10(17-2-16-9)19(3-18-5)11-6(20)7-4(26-11)1-14(27-7,13(24)25)8(21)12(22)23/h1-3,6-8,11,20-21H,(H,22,23)(H,24,25)(H2,15,16,17)
InChIKey
IAPZXUKYTCQQFE-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)-5-[carboxy(hydroxy)methyl]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

189
Patents

379.07642 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08370 176.6
[M+Na]+ 402.06564 184.5
[M-H]- 378.06914 178.8
[M+NH4]+ 397.11024 186.1
[M+K]+ 418.03958 185.1
[M+H-H2O]+ 362.07368 171.9
[M+HCOO]- 424.07462 187.4
[M+CH3COO]- 438.09027 185.6
[M+Na-2H]- 400.05109 176.0
[M]+ 379.07587 179.9
[M]- 379.07697 179.9
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