CID 42087

7-heptyloxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C22H31N3O6
SMILES
CCCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C
InChI
InChI=1S/C22H31N3O6/c1-4-5-6-7-8-9-30-19-12(2)17(26)16-15(18(19)27)13(11-31-21(23)28)22(29-3)20-14(24-20)10-25(16)22/h13-14,20,24H,4-11H2,1-3H3,(H2,23,28)/t13-,14?,20?,22-/m1/s1
InChIKey
KNMGNKQWJPOPQU-VLPVLYFYSA-N
Compound name
[(7R,8S)-11-heptoxy-7-methoxy-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
1
Annotation Hits

0
References

0
Patents

433.22128 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.22856 206.9
[M+Na]+ 456.21050 215.8
[M-H]- 432.21400 208.8
[M+NH4]+ 451.25510 217.1
[M+K]+ 472.18444 208.8
[M+H-H2O]+ 416.21854 202.7
[M+HCOO]- 478.21948 218.9
[M+CH3COO]- 492.23513 233.7
[M+Na-2H]- 454.19595 203.7
[M]+ 433.22073 216.2
[M]- 433.22183 216.2
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.