CID 9575683

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-6-methyl-3-[n-(phenylamino)carbamoyloxy](2h-3,4,5,6-tetrahydropyran-2-yloxy)}(1s,5s,6s,8s,2r,7r,10r,12r,13r,14r)-9-[aza(3-cyclohexylpropoxy)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 acetate

Structural Information

Molecular Formula
C55H92N4O15
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)NNC5=CC=CC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C55H92N4O15/c1-15-42-55(11,65)47(61)34(4)44(58-67-28-22-25-39-23-18-16-19-24-39)32(2)30-53(9,64)48(74-51-46(41(59(12)13)29-33(3)68-51)73-52(63)57-56-40-26-20-17-21-27-40)35(5)45(36(6)50(62)71-42)72-43-31-54(10,66-14)49(37(7)69-43)70-38(8)60/h17,20-21,26-27,32-37,39,41-43,45-49,51,56,61,64-65H,15-16,18-19,22-25,28-31H2,1-14H3,(H,57,63)/b58-44+/t32-,33-,34+,35+,36-,37+,41+,42-,43+,45+,46-,47-,48-,49+,51+,53?,54-,55-/m1/s1
InChIKey
SBZPQKVSDMVNKW-XMVYRLOCSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-(anilinocarbamoyloxy)-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

1048.6559 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.6632 339.1
[M+Na]+ 1071.6451 341.8
[M-H]- 1047.6486 338.0
[M+NH4]+ 1066.6897 339.4
[M+K]+ 1087.6191 324.1
[M+H-H2O]+ 1031.6532 319.7
[M+HCOO]- 1093.6541 339.0
[M+CH3COO]- 1107.6698 340.6
[M+Na-2H]- 1069.6306 372.6
[M]+ 1048.6554 353.5
[M]- 1048.6564 353.5
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.