CID 9575675

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-3-[n-(hexylamino)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
C55H100N4O15
SMILES
CCCCCCNNC(=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/C55H100N4O15/c1-16-18-19-23-28-56-57-52(63)73-46-41(59(13)14)30-34(4)68-51(46)74-48-36(6)45(72-43-32-54(11,66-15)49(38(8)69-43)70-39(9)60)37(7)50(62)71-42(17-2)55(12,65)47(61)35(5)44(33(3)31-53(48,10)64)58-67-29-24-27-40-25-21-20-22-26-40/h33-38,40-43,45-49,51,56,61,64-65H,16-32H2,1-15H3,(H,57,63)/b58-44+/t33-,34-,35+,36+,37-,38+,41+,42-,43+,45+,46-,47-,48-,49+,51+,53?,54-,55-/m1/s1
InChIKey
ZXVJVLQKVUMWOA-HMSRZSGJSA-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-[(hexylamino)carbamoyloxy]-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

1056.7185 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.7258 334.9
[M+Na]+ 1079.7077 336.4
[M-H]- 1055.7112 332.9
[M+NH4]+ 1074.7523 334.6
[M+K]+ 1095.6817 319.1
[M+H-H2O]+ 1039.7158 317.0
[M+HCOO]- 1101.7167 334.3
[M+CH3COO]- 1115.7324 336.0
[M+Na-2H]- 1077.6932 369.5
[M]+ 1056.7180 345.2
[M]- 1056.7190 345.2
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.