CID 9579275

(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]acetamide

Structural Information

Molecular Formula
C43H64N2O10
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=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H64N2O10/c1-12-34-43(9,50)39-27(4)35(44-30(7)46)25(2)22-42(8,52-24-32(23-51-39)20-16-19-31-17-14-13-15-18-31)38(28(5)36(47)29(6)40(49)54-34)55-41-37(48)33(45(10)11)21-26(3)53-41/h13-20,25-29,33-34,37-39,41,48,50H,12,21-24H2,1-11H3/b19-16+,32-20+,44-35?/t25-,26-,27+,28+,29-,33+,34-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
NCUODXKNVNCQSO-HFKKRIQMSA-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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.4561 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.46338 299.4
[M+Na]+ 791.44532 302.8
[M-H]- 767.44882 295.6
[M+NH4]+ 786.48992 299.0
[M+K]+ 807.41926 281.9
[M+H-H2O]+ 751.45336 279.5
[M+HCOO]- 813.45430 299.7
[M+CH3COO]- 827.46995 298.5
[M+Na-2H]- 789.43077 322.3
[M]+ 768.45555 311.7
[M]- 768.45665 311.7
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.