CID 9575626

(2s,3s,4r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(3-phenoxypropoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl 4-phenylbutanoate

Structural Information

Molecular Formula
C56H88N2O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCOC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CCCC4=CC=CC=C4)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C56H88N2O15/c1-14-43-56(10,64)49(61)36(4)46(57-67-30-22-29-66-41-26-19-16-20-27-41)34(2)32-54(8,63)50(73-53-47(60)42(58(11)12)31-35(3)68-53)37(5)48(38(6)52(62)70-43)72-45-33-55(9,65-13)51(39(7)69-45)71-44(59)28-21-25-40-23-17-15-18-24-40/h15-20,23-24,26-27,34-39,42-43,45,47-51,53,60-61,63-64H,14,21-22,25,28-33H2,1-13H3/b57-46+/t34-,35-,36+,37+,38-,39+,42+,43-,45?,47-,48+,49-,50-,51+,53+,54?,55-,56-/m1/s1
InChIKey
GHWFBAADOGUTSO-NSSGOEATSA-N
Compound name
[(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.6185 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.6258 326.6
[M+Na]+ 1051.6077 332.4
[M-H]- 1027.6112 326.5
[M+NH4]+ 1046.6523 328.0
[M+K]+ 1067.5817 310.9
[M+H-H2O]+ 1011.6158 308.0
[M+HCOO]- 1073.6167 328.0
[M+CH3COO]- 1087.6324 329.9
[M+Na-2H]- 1049.5932 356.8
[M]+ 1028.6180 342.4
[M]- 1028.6190 342.4
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.