CID 3035047

114580-45-9

Structural Information

Molecular Formula
C20H21N3O9
SMILES
CC(=O)N1[C@@H]2[C@H]1[C@@]3([C@H](C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C
InChI
InChI=1S/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20-,23?/m0/s1
InChIKey
FBXPCVIKIBWXAE-ZJZHAWLTSA-N
Compound name
[(8R,9S,10S,12S)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

0
Patents

447.12778 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.13506 201.2
[M+Na]+ 470.11700 210.5
[M+NH4]+ 465.16160 205.8
[M+K]+ 486.09094 208.7
[M-H]- 446.12050 206.4
[M+Na-2H]- 468.10245 200.6
[M]+ 447.12723 204.7
[M]- 447.12833 204.7
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

No patent data available for this compound.