CID 9579277

(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)]-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-13-(3-(3-pyridyl)prop-2-ynylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C42H61N3O10
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=CN=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H61N3O10/c1-12-33-42(9,50)38-26(4)34(44-29(7)46)24(2)20-41(8,52-23-31(22-51-38)16-13-15-30-17-14-18-43-21-30)37(27(5)35(47)28(6)39(49)54-33)55-40-36(48)32(45(10)11)19-25(3)53-40/h14,16-18,21,24-28,32-33,36-38,40,48,50H,12,19-20,22-23H2,1-11H3/b31-16+,44-34?/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38?,40+,41-,42-/m1/s1
InChIKey
OPIBMSRELCLFMK-URQXOACISA-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-(3-pyridin-3-ylprop-2-ynylidene)-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

767.43567 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.44295 306.2
[M+Na]+ 790.42489 307.9
[M-H]- 766.42839 295.8
[M+NH4]+ 785.46949 303.4
[M+K]+ 806.39883 287.5
[M+H-H2O]+ 750.43293 286.1
[M+HCOO]- 812.43387 303.9
[M+CH3COO]- 826.44952 292.4
[M+Na-2H]- 788.41034 322.0
[M]+ 767.43512 314.2
[M]- 767.43622 314.2
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.