CID 13100629

1a-demethylmitomycin k

Structural Information

Molecular Formula
C15H16N2O4
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3(C2=C)OC)N4)OC
InChI
InChI=1S/C15H16N2O4/c1-6-11(18)10-9(12(19)13(6)20-3)7(2)15(21-4)14-8(16-14)5-17(10)15/h8,14,16H,2,5H2,1,3-4H3/t8-,14-,15+/m0/s1
InChIKey
VNLVCVIVVPZXFN-UFTIBIJLSA-N
Compound name
(4S,6S,7R)-7,11-dimethoxy-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

8
Patents

288.111 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11828 168.2
[M+Na]+ 311.10022 180.2
[M+NH4]+ 306.14482 177.1
[M+K]+ 327.07416 178.0
[M-H]- 287.10372 174.5
[M+Na-2H]- 309.08567 170.6
[M]+ 288.11045 172.8
[M]- 288.11155 172.8
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