CID 15955839

6,9-epoxy-5h,6h-1,2,4,5a,10a-pentaazacyclooct[cd]inden-5-one, 3-amino-7,8,9,10-tetrahydro-7,8-dihydroxy-, (7r,8s,9r)-

Structural Information

Molecular Formula
C9H10N6O4
SMILES
C1[C@@H]2[C@H]([C@H](C(O2)N3C4=C(C(=NC3=O)N)N=NN41)O)O
InChI
InChI=1S/C9H10N6O4/c10-6-3-7-14(13-12-3)1-2-4(16)5(17)8(19-2)15(7)9(18)11-6/h2,4-5,8,16-17H,1H2,(H2,10,11,18)/t2-,4-,5-,8?/m1/s1
InChIKey
IMRIHNHOYTXUEE-BKKZJBRMSA-N
Compound name
(10R,11S,12R)-5-amino-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.07635 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08363 158.5
[M+Na]+ 289.06557 171.0
[M-H]- 265.06907 158.6
[M+NH4]+ 284.11017 172.9
[M+K]+ 305.03951 170.9
[M+H-H2O]+ 249.07361 150.2
[M+HCOO]- 311.07455 171.7
[M+CH3COO]- 325.09020 169.4
[M+Na-2H]- 287.05102 163.2
[M]+ 266.07580 160.0
[M]- 266.07690 160.0
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

No patent data available for this compound.