CID 135465366

Schembl23456623

Structural Information

Molecular Formula
C10H13N5O4
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C3=C(C(=O)NC=N3)N=N2)O)O)CO
InChI
InChI=1S/C10H13N5O4/c16-2-4-1-5(8(18)7(4)17)15-9-6(13-14-15)10(19)12-3-11-9/h3-5,7-8,16-18H,1-2H2,(H,11,12,19)/t4-,5-,7-,8+/m1/s1
InChIKey
FVCABSIYWQVSTI-APOSLCTFSA-N
Compound name
3-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

267.09674 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10402 158.7
[M+Na]+ 290.08596 169.5
[M-H]- 266.08946 156.8
[M+NH4]+ 285.13056 170.8
[M+K]+ 306.05990 164.4
[M+H-H2O]+ 250.09400 150.9
[M+HCOO]- 312.09494 172.5
[M+CH3COO]- 326.11059 168.8
[M+Na-2H]- 288.07141 159.5
[M]+ 267.09619 157.8
[M]- 267.09729 157.8
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