CID 9579283

(ne)-2-amino-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]acetamide

Structural Information

Molecular Formula
C43H65N3O10
SMILES
CC[C@@H]1[C@@](C2[C@H](C(=NC(=O)CN)[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/C43H65N3O10/c1-11-33-43(8,51)39-27(4)35(45-34(47)22-44)25(2)21-42(7,53-24-31(23-52-39)19-15-18-30-16-13-12-14-17-30)38(28(5)36(48)29(6)40(50)55-33)56-41-37(49)32(46(9)10)20-26(3)54-41/h12-19,25-29,32-33,37-39,41,49,51H,11,20-24,44H2,1-10H3/b18-15+,31-19+,45-35?/t25-,26-,27+,28+,29-,32+,33-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
RFVFNCHUJZRGOA-LOLBGRHOSA-N
Compound name
2-amino-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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.467 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.47428 303.0
[M+Na]+ 806.45622 305.9
[M-H]- 782.45972 298.8
[M+NH4]+ 801.50082 302.6
[M+K]+ 822.43016 286.9
[M+H-H2O]+ 766.46426 282.9
[M+HCOO]- 828.46520 303.1
[M+CH3COO]- 842.48085 305.5
[M+Na-2H]- 804.44167 327.6
[M]+ 783.46645 316.7
[M]- 783.46755 316.7
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.