CID 27590

Dedihydromitomycin b

Structural Information

Molecular Formula
C16H17N3O5
SMILES
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3=C2COC(=O)N)N4C)OC
InChI
InChI=1S/C16H17N3O5/c1-6-13(20)12-9(14(21)15(6)23-3)7(5-24-16(17)22)10-11-8(18(11)2)4-19(10)12/h8,11H,4-5H2,1-3H3,(H2,17,22)
InChIKey
FSJQMPDKDHPEJH-UHFFFAOYSA-N
Compound name
(11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl)methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1
Patents

331.11682 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12410 176.0
[M+Na]+ 354.10604 187.0
[M+NH4]+ 349.15064 182.4
[M+K]+ 370.07998 187.9
[M-H]- 330.10954 182.3
[M+Na-2H]- 352.09149 176.5
[M]+ 331.11627 180.1
[M]- 331.11737 180.1
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