CID 19972

Mitomycin a

Structural Information

Molecular Formula
C16H19N3O6
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)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/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
InChIKey
HYFMSAFINFJTFH-NGSRAFSJSA-N
Compound name
[(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

34
References

2299
Patents

349.12738 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13466 180.2
[M+Na]+ 372.11660 189.3
[M+NH4]+ 367.16120 187.1
[M+K]+ 388.09054 189.3
[M-H]- 348.12010 185.5
[M+Na-2H]- 370.10205 180.9
[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

literature stripe

Patent stripe

patents stripe