CID 9575685

[(2s,3s,4r,6r)-6-[[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-(3-cyclohexylpropoxyimino)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-6-methyl-3-[(phenethylamino)carbamoyloxy]tetrahydropyran-2-yl]oxy-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)NNCCC5=CC=CC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C57H96N4O15/c1-15-44-57(11,67)49(63)36(4)46(60-69-30-22-27-41-23-18-16-19-24-41)34(2)32-55(9,66)50(37(5)47(38(6)52(64)73-44)74-45-33-56(10,68-14)51(39(7)71-45)72-40(8)62)76-53-48(43(61(12)13)31-35(3)70-53)75-54(65)59-58-29-28-42-25-20-17-21-26-42/h17,20-21,25-26,34-39,41,43-45,47-51,53,58,63,66-67H,15-16,18-19,22-24,27-33H2,1-14H3,(H,59,65)/b60-46+/t34-,35-,36+,37+,38-,39+,43+,44-,45+,47+,48-,49-,50-,51+,53+,55?,56-,57-/m1/s1
InChIKey
SCLSLOVSPLUZRF-GVFCGFLPSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(2-phenylethylamino)carbamoyloxy]oxan-2-yl]oxy-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 343.6
[M+Na]+ 1099.6765 346.4
[M-H]- 1075.6800 342.7
[M+NH4]+ 1094.7211 344.0
[M+K]+ 1115.6505 328.5
[M+H-H2O]+ 1059.6846 324.1
[M+HCOO]- 1121.6855 343.5
[M+CH3COO]- 1135.7012 344.9
[M+Na-2H]- 1097.6620 377.4
[M]+ 1076.6868 358.1
[M]- 1076.6878 358.1
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.