CID 9579285

(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-13-[(e)-3-(4-fluorophenyl)prop-2-enylidene]-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C43H63FN2O10
SMILES
CC[C@@H]1[C@@](C2[C@H](C(=NC(=O)C)[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=C(C=C4)F)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H63FN2O10/c1-12-34-43(9,51)39-26(4)35(45-29(7)47)24(2)21-42(8,53-23-31(22-52-39)15-13-14-30-16-18-32(44)19-17-30)38(27(5)36(48)28(6)40(50)55-34)56-41-37(49)33(46(10)11)20-25(3)54-41/h13-19,24-28,33-34,37-39,41,49,51H,12,20-23H2,1-11H3/b14-13+,31-15+,45-35?/t24-,25-,26+,27+,28-,33+,34-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
WPZABNXVOISOHL-CXMOAPJNSA-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-13-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.44666 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.45394 301.8
[M+Na]+ 809.43588 305.5
[M-H]- 785.43938 298.2
[M+NH4]+ 804.48048 301.6
[M+K]+ 825.40982 284.1
[M+H-H2O]+ 769.44392 282.3
[M+HCOO]- 831.44486 302.2
[M+CH3COO]- 845.46051 302.2
[M+Na-2H]- 807.42133 325.2
[M]+ 786.44611 314.5
[M]- 786.44721 314.5
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.