CID 129009792

7-octyloxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C23H33N3O6
SMILES
CCCCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C
InChI
InChI=1S/C23H33N3O6/c1-4-5-6-7-8-9-10-31-20-13(2)18(27)17-16(19(20)28)14(12-32-22(24)29)23(30-3)21-15(25-21)11-26(17)23/h14-15,21,25H,4-12H2,1-3H3,(H2,24,29)/t14-,15+,21+,23-/m1/s1
InChIKey
GEMIIFLGMHAMLT-USYHLRJESA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-octoxy-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

447.23694 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.24422 210.9
[M+Na]+ 470.22616 219.3
[M-H]- 446.22966 212.5
[M+NH4]+ 465.27076 220.4
[M+K]+ 486.20010 212.1
[M+H-H2O]+ 430.23420 206.4
[M+HCOO]- 492.23514 222.4
[M+CH3COO]- 506.25079 236.4
[M+Na-2H]- 468.21161 207.2
[M]+ 447.23639 220.5
[M]- 447.23749 220.5
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.