CID 86583509

Mitomycin a(1-)

Structural Information

Molecular Formula
C16H19N3O6
SMILES
CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1O)OC)COC(=O)N)OC
InChI
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h8,14,18,20H,4-5H2,1-3H3,(H2,17,22)/t8-,14-,16+/m0/s1
InChIKey
MEGSLTSTJWWUAI-OCDRQSPJSA-N
Compound name
[(4S,6S,7R)-13-hydroxy-7,11-dimethoxy-12-methyl-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

349.12738 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13466 180.2
[M+Na]+ 372.11660 189.6
[M+NH4]+ 367.16120 187.0
[M+K]+ 388.09054 189.8
[M-H]- 348.12010 185.4
[M+Na-2H]- 370.10205 181.1
[M]+ 349.12683 183.8
[M]- 349.12793 183.8
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.