CID 9579280

(9s,19s,1r,2r,3r,5r,8r,17r)-2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-13-[3-(4-aminophenyl)prop-2-ynylidene]-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C43H63N3O10
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#CC4=CC=C(C=C4)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H63N3O10/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/h15-19,24-28,33-34,37-39,41,49,51H,12,20-23,44H2,1-11H3/b31-15+,45-35?/t24-,25-,26+,27+,28-,33+,34-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
FWIAZOJAGZAGDK-VVBVAPIESA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[3-(4-aminophenyl)prop-2-ynylidene]-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-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

781.45135 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.45863 311.7
[M+Na]+ 804.44057 313.7
[M-H]- 780.44407 302.6
[M+NH4]+ 799.48517 309.7
[M+K]+ 820.41451 295.4
[M+H-H2O]+ 764.44861 292.2
[M+HCOO]- 826.44955 310.0
[M+CH3COO]- 840.46520 312.0
[M+Na-2H]- 802.42602 331.8
[M]+ 781.45080 322.4
[M]- 781.45190 322.4
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.