CID 9575689

[(2s,3s,4r,6r)-6-[[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-3-[[benzyl(methyl)amino]carbamoyloxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-10-(3-cyclohexylpropoxyimino)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C57H96N4O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)NN(C)CC5=CC=CC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C57H96N4O15/c1-16-44-57(11,67)49(63)36(4)46(59-69-29-23-28-41-24-19-17-20-25-41)34(2)31-55(9,66)50(37(5)47(38(6)52(64)73-44)74-45-32-56(10,68-15)51(39(7)71-45)72-40(8)62)76-53-48(43(60(12)13)30-35(3)70-53)75-54(65)58-61(14)33-42-26-21-18-22-27-42/h18,21-22,26-27,34-39,41,43-45,47-51,53,63,66-67H,16-17,19-20,23-25,28-33H2,1-15H3,(H,58,65)/b59-46+/t34-,35-,36+,37+,38-,39+,43+,44-,45+,47+,48-,49-,50-,51+,53+,55?,56-,57-/m1/s1
InChIKey
BAHMWNHXCBDOTE-LMYYXENNSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-[[benzyl(methyl)amino]carbamoyloxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-(3-cyclohexylpropoxyimino)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.6873 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.6946 345.7
[M+Na]+ 1099.6765 348.4
[M-H]- 1075.6800 345.7
[M+NH4]+ 1094.7211 346.3
[M+K]+ 1115.6505 329.6
[M+H-H2O]+ 1059.6846 326.0
[M+HCOO]- 1121.6855 345.8
[M+CH3COO]- 1135.7012 347.1
[M+Na-2H]- 1097.6620 379.9
[M]+ 1076.6868 362.2
[M]- 1076.6878 362.2
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.