CID 9579276

(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-(3-pyridyl)prop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C42H63N3O10
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=CN=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H63N3O10/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/h13-18,21,24-28,32-33,36-38,40,48,50H,12,19-20,22-23H2,1-11H3/b15-13+,31-16+,44-34?/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38?,40+,41-,42-/m1/s1
InChIKey
BVJLGXBJGMTNET-SLKQYMNYSA-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-pyridin-3-ylprop-2-enylidene]-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

769.45135 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.45863 295.8
[M+Na]+ 792.44057 298.7
[M-H]- 768.44407 290.4
[M+NH4]+ 787.48517 294.7
[M+K]+ 808.41451 276.9
[M+H-H2O]+ 752.44861 275.5
[M+HCOO]- 814.44955 295.5
[M+CH3COO]- 828.46520 298.3
[M+Na-2H]- 790.42602 316.2
[M]+ 769.45080 307.0
[M]- 769.45190 307.0
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.