CID 126538

1a-demethylmitomycin g

Structural Information

Molecular Formula
C14H15N3O3
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@@]3(C2=C)OC)N4)N
InChI
InChI=1S/C14H15N3O3/c1-5-9(15)12(19)8-6(2)14(20-3)13-7(16-13)4-17(14)10(8)11(5)18/h7,13,16H,2,4,15H2,1,3H3/t7-,13-,14-/m1/s1
InChIKey
NZNFISCGOZNYBD-HGDANNRKSA-N
Compound name
(4R,6R,7R)-11-amino-7-methoxy-12-methyl-8-methylidene-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

273.11133 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.11861 162.7
[M+Na]+ 296.10055 173.8
[M+NH4]+ 291.14515 171.6
[M+K]+ 312.07449 172.1
[M-H]- 272.10405 169.5
[M+Na-2H]- 294.08600 165.2
[M]+ 273.11078 167.2
[M]- 273.11188 167.2
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