CID 9579282

(ne)-n-[(2r,3r,6r,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(e)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]-2-hydroxy-acetamide

Structural Information

Molecular Formula
C43H64N2O11
SMILES
CC[C@@H]1[C@@](C2[C@H](C(=NC(=O)CO)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=C/C=C/C4=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H64N2O11/c1-11-33-43(8,51)39-27(4)35(44-34(47)22-46)25(2)21-42(7,53-24-31(23-52-39)19-15-18-30-16-13-12-14-17-30)38(28(5)36(48)29(6)40(50)55-33)56-41-37(49)32(45(9)10)20-26(3)54-41/h12-19,25-29,32-33,37-39,41,46,49,51H,11,20-24H2,1-10H3/b18-15+,31-19+,44-35?/t25-,26-,27+,28+,29-,32+,33-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
ZRWKEABMVUXCIK-ONNHXPRZSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]-2-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.451 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.45828 299.4
[M+Na]+ 807.44022 302.4
[M-H]- 783.44372 295.3
[M+NH4]+ 802.48482 298.9
[M+K]+ 823.41416 282.2
[M+H-H2O]+ 767.44826 279.5
[M+HCOO]- 829.44920 299.5
[M+CH3COO]- 843.46485 299.5
[M+Na-2H]- 805.42567 322.3
[M]+ 784.45045 310.9
[M]- 784.45155 310.9
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.