CID 135475930

Chebi:144462

Structural Information

Molecular Formula
C10H11N6O9P
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)O
InChI
InChI=1S/C10H11N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1
InChIKey
XRKODJJSPSPDGM-UMMCILCDSA-N
Compound name
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-nitro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

14
Patents

390.0325 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.03978 177.0
[M+Na]+ 413.02172 185.3
[M+NH4]+ 408.06632 179.5
[M+K]+ 428.99566 191.8
[M-H]- 389.02522 179.1
[M+Na-2H]- 411.00717 174.8
[M]+ 390.03195 177.9
[M]- 390.03305 177.9
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