CID 11579814

Chembl194169

Structural Information

Molecular Formula
C11H12N4O4
SMILES
CC1=CC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O
InChI
InChI=1S/C11H12N4O4/c1-4-2-6(16)15-10-7(4)12-13-14(10)3-5-8(17)9(18)11(15)19-5/h2,5,8-9,11,17-18H,3H2,1H3/t5-,8-,9-,11-/m1/s1
InChIKey
YBQSNIGLNJRXET-MGUDNFKCSA-N
Compound name
(9R,10R,11S,12R)-10,11-dihydroxy-5-methyl-15-oxa-1,2,3,8-tetrazatetracyclo[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

264.08585 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09313 157.5
[M+Na]+ 287.07507 170.0
[M-H]- 263.07857 158.8
[M+NH4]+ 282.11967 173.8
[M+K]+ 303.04901 169.4
[M+H-H2O]+ 247.08311 150.8
[M+HCOO]- 309.08405 170.9
[M+CH3COO]- 323.09970 169.2
[M+Na-2H]- 285.06052 161.8
[M]+ 264.08530 160.5
[M]- 264.08640 160.5
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.