CID 6480768

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

Structural Information

Molecular Formula
C9H9N5O5
SMILES
C1C2[C@H]([C@H](C(O2)N3C4=C(C(=O)NC3=O)N=NN41)O)O
InChI
InChI=1S/C9H9N5O5/c15-4-2-1-13-7-3(11-12-13)6(17)10-9(18)14(7)8(19-2)5(4)16/h2,4-5,8,15-16H,1H2,(H,10,17,18)/t2?,4-,5-,8?/m1/s1
InChIKey
XAQVEZCAWHLGTR-DJJTUOJTSA-N
Compound name
(10R,11S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.06036 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06764 157.2
[M+Na]+ 290.04958 170.1
[M-H]- 266.05308 156.5
[M+NH4]+ 285.09418 171.2
[M+K]+ 306.02352 169.4
[M+H-H2O]+ 250.05762 149.6
[M+HCOO]- 312.05856 168.8
[M+CH3COO]- 326.07421 168.0
[M+Na-2H]- 288.03503 161.7
[M]+ 267.05981 159.1
[M]- 267.06091 159.1
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.