CID 3057704

Mitomycin k

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3(C2=C)OC)N4C)OC
InChI
InChI=1S/C16H18N2O4/c1-7-12(19)11-10(13(20)14(7)21-4)8(2)16(22-5)15-9(17(15)3)6-18(11)16/h9,15H,2,6H2,1,3-5H3/t9-,15-,16+,17?/m0/s1
InChIKey
CBMFIOOVRYZOBT-DAWNIORJSA-N
Compound name
(4S,6S,7R)-7,11-dimethoxy-5,12-dimethyl-8-methylidene-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

75
Patents

302.12665 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 177.3
[M+Na]+ 325.11587 191.8
[M-H]- 301.11937 182.4
[M+NH4]+ 320.16047 194.3
[M+K]+ 341.08981 185.1
[M+H-H2O]+ 285.12391 173.2
[M+HCOO]- 347.12485 192.8
[M+CH3COO]- 361.14050 211.4
[M+Na-2H]- 323.10132 176.5
[M]+ 302.12610 185.9
[M]- 302.12720 185.9
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