CID 53595

Flaconitine

Structural Information

Molecular Formula
C36H49NO12
SMILES
CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)O)OC)O)C(CC2OC(=O)C)OC)OC)COC
InChI
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30?,31+,33?,34-,35?,36-/m1/s1
InChIKey
RIPYIJVYDYCPKW-WEVHBWGYSA-N
Compound name
[(2R,3R,5R,6S,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.3255 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.33278 246.2
[M+Na]+ 710.31472 246.0
[M-H]- 686.31822 246.1
[M+NH4]+ 705.35932 257.8
[M+K]+ 726.28866 246.9
[M+H-H2O]+ 670.32276 239.6
[M+HCOO]- 732.32370 240.8
[M+CH3COO]- 746.33935 277.4
[M+Na-2H]- 708.30017 273.7
[M]+ 687.32495 271.3
[M]- 687.32605 271.3
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.