CID 9575679

[(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)-3-(dimethylaminocarbamoyloxy)-6-methyl-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
C51H92N4O15
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)NN(C)C)(C)O)C)C)O)(C)O
InChI
InChI=1S/C51H92N4O15/c1-17-38-51(11,61)43(57)31(4)40(53-63-25-21-24-36-22-19-18-20-23-36)29(2)27-49(9,60)44(70-47-42(69-48(59)52-55(14)15)37(54(12)13)26-30(3)64-47)32(5)41(33(6)46(58)67-38)68-39-28-50(10,62-16)45(34(7)65-39)66-35(8)56/h29-34,36-39,41-45,47,57,60-61H,17-28H2,1-16H3,(H,52,59)/b53-40+/t29-,30-,31+,32+,33-,34+,37+,38-,39+,41+,42-,43-,44-,45+,47+,49?,50-,51-/m1/s1
InChIKey
ASJXLIZMIMWWIK-USCDQDBQSA-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)-3-(dimethylaminocarbamoyloxy)-6-methyloxan-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

1000.65594 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.6632 327.6
[M+Na]+ 1023.6452 329.0
[M-H]- 999.64866 326.5
[M+NH4]+ 1018.6898 327.6
[M+K]+ 1039.6191 311.3
[M+H-H2O]+ 983.65320 309.7
[M+HCOO]- 1045.6541 327.5
[M+CH3COO]- 1059.6698 329.3
[M+Na-2H]- 1021.6306 362.2
[M]+ 1000.6554 340.0
[M]- 1000.6565 340.0
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.