CID 86583505

7-demethylmitomycin b(2-)

Structural Information

Molecular Formula
C15H17N3O6
SMILES
CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1O)O)COC(=O)N)O
InChI
InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,19-20,23H,3-4H2,1-2H3,(H2,16,22)/t7-,13-,15+,17?/m0/s1
InChIKey
SIZBVILYPCEDTE-LGRCCZASSA-N
Compound name
[(4S,6S,7R)-7,11,13-trihydroxy-5,12-dimethyl-10-oxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),8,11-trien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.11172 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11900 176.1
[M+Na]+ 358.10094 185.6
[M+NH4]+ 353.14554 182.9
[M+K]+ 374.07488 186.5
[M-H]- 334.10444 181.1
[M+Na-2H]- 356.08639 176.6
[M]+ 335.11117 179.7
[M]- 335.11227 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.