CID 9575672

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-6-methyl-3-[n-(propylamino)carbamoyloxy](2h-3,4,5,6-tetrahydropyran-2-yloxy)}(1s,6s,8s,2r,5r,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
C52H94N4O15
SMILES
CCCNNC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](/C(=N/OCCCC3CCCCC3)/[C@@H](CC2(C)O)C)C)O)(C)O)CC)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)C)(C)OC)C)C)N(C)C
InChI
InChI=1S/C52H94N4O15/c1-16-25-53-54-49(60)70-43-38(56(13)14)27-31(4)65-48(43)71-45-33(6)42(69-40-29-51(11,63-15)46(35(8)66-40)67-36(9)57)34(7)47(59)68-39(17-2)52(12,62)44(58)32(5)41(30(3)28-50(45,10)61)55-64-26-21-24-37-22-19-18-20-23-37/h30-35,37-40,42-46,48,53,58,61-62H,16-29H2,1-15H3,(H,54,60)/b55-41+/t30-,31-,32+,33+,34-,35+,38+,39-,40+,42+,43-,44-,45-,46+,48+,50?,51-,52-/m1/s1
InChIKey
RPLOXFJEUGPPQL-UPXMZXDYSA-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-(propylaminocarbamoyloxy)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

1014.6716 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.6789 327.9
[M+Na]+ 1037.6608 329.4
[M-H]- 1013.6643 325.8
[M+NH4]+ 1032.7054 327.6
[M+K]+ 1053.6348 312.4
[M+H-H2O]+ 997.66886 310.1
[M+HCOO]- 1059.6698 327.5
[M+CH3COO]- 1073.6855 329.4
[M+Na-2H]- 1035.6463 362.1
[M]+ 1014.6711 338.1
[M]- 1014.6721 338.1
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.