CID 9575674

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-3-[n-(butylamino)carbamoyloxy]-6-methyl(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
C53H96N4O15
SMILES
CCCCNNC(=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/C53H96N4O15/c1-16-18-26-54-55-50(61)71-44-39(57(13)14)28-32(4)66-49(44)72-46-34(6)43(70-41-30-52(11,64-15)47(36(8)67-41)68-37(9)58)35(7)48(60)69-40(17-2)53(12,63)45(59)33(5)42(31(3)29-51(46,10)62)56-65-27-22-25-38-23-20-19-21-24-38/h31-36,38-41,43-47,49,54,59,62-63H,16-30H2,1-15H3,(H,55,61)/b56-42+/t31-,32-,33+,34+,35-,36+,39+,40-,41+,43+,44-,45-,46-,47+,49+,51?,52-,53-/m1/s1
InChIKey
XPKRENJEOZVTRC-JJLHQXPISA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-(butylaminocarbamoyloxy)-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

1028.6873 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.6946 330.3
[M+Na]+ 1051.6765 331.7
[M-H]- 1027.6800 328.2
[M+NH4]+ 1046.7211 329.9
[M+K]+ 1067.6505 314.7
[M+H-H2O]+ 1011.6846 312.4
[M+HCOO]- 1073.6855 329.8
[M+CH3COO]- 1087.7012 331.6
[M+Na-2H]- 1049.6620 364.6
[M]+ 1028.6868 340.5
[M]- 1028.6878 340.5
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.