CID 9575625

(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 3-phenylpropanoate

Structural Information

Molecular Formula
C55H86N2O15
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)CCC4=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/C55H86N2O15/c1-14-42-55(10,63)48(60)35(4)45(56-66-29-21-28-65-40-24-19-16-20-25-40)33(2)31-53(8,62)49(72-52-46(59)41(57(11)12)30-34(3)67-52)36(5)47(37(6)51(61)69-42)71-44-32-54(9,64-13)50(38(7)68-44)70-43(58)27-26-39-22-17-15-18-23-39/h15-20,22-25,33-38,41-42,44,46-50,52,59-60,62-63H,14,21,26-32H2,1-13H3/b56-45+/t33-,34-,35+,36+,37-,38+,41+,42-,44?,46-,47+,48-,49-,50+,52+,53?,54-,55-/m1/s1
InChIKey
SHVXJHQGLOVYJH-VGYZKEEGSA-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] 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1014.60284 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.6101 324.3
[M+Na]+ 1037.5921 330.1
[M-H]- 1013.5956 324.2
[M+NH4]+ 1032.6367 325.7
[M+K]+ 1053.5660 308.8
[M+H-H2O]+ 997.60010 305.8
[M+HCOO]- 1059.6010 325.8
[M+CH3COO]- 1073.6167 327.7
[M+Na-2H]- 1035.5775 354.4
[M]+ 1014.6023 340.1
[M]- 1014.6034 340.1
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.