CID 9579281

(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]propanamide

Structural Information

Molecular Formula
C44H66N2O10
SMILES
CC[C@@H]1[C@@](C2[C@H](C(=NC(=O)CC)[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/C44H66N2O10/c1-12-34-44(9,51)40-28(5)36(45-35(47)13-2)26(3)23-43(8,53-25-32(24-52-40)21-17-20-31-18-15-14-16-19-31)39(29(6)37(48)30(7)41(50)55-34)56-42-38(49)33(46(10)11)22-27(4)54-42/h14-21,26-30,33-34,38-40,42,49,51H,12-13,22-25H2,1-11H3/b20-17+,32-21+,45-36?/t26-,27-,28+,29+,30-,33+,34-,38-,39-,40?,42+,43-,44-/m1/s1
InChIKey
VNPUKLJJEMVVLQ-WBLVRUJLSA-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]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.47174 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.47902 301.8
[M+Na]+ 805.46096 305.2
[M-H]- 781.46446 298.0
[M+NH4]+ 800.50556 301.4
[M+K]+ 821.43490 284.1
[M+H-H2O]+ 765.46900 281.8
[M+HCOO]- 827.46994 302.0
[M+CH3COO]- 841.48559 301.0
[M+Na-2H]- 803.44641 324.8
[M]+ 782.47119 314.1
[M]- 782.47229 314.1
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.