CID 86583507

Mitomycin b(1-)

Structural Information

Molecular Formula
C16H19N3O6
SMILES
CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1O)O)COC(=O)N)OC
InChI
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h8,14,20,23H,4-5H2,1-3H3,(H2,17,22)/t8-,14-,16+,18?/m0/s1
InChIKey
RHAIHKHMJHKGEG-LREIXMIKSA-N
Compound name
[(4S,6S,7R)-7,13-dihydroxy-11-methoxy-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

349.12738 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13466 181.8
[M+Na]+ 372.11660 194.5
[M-H]- 348.12010 184.4
[M+NH4]+ 367.16120 195.2
[M+K]+ 388.09054 188.1
[M+H-H2O]+ 332.12464 179.0
[M+HCOO]- 394.12558 195.5
[M+CH3COO]- 408.14123 216.9
[M+Na-2H]- 370.10205 181.3
[M]+ 349.12683 190.2
[M]- 349.12793 190.2
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.