CID 9575676

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-6-methyl-3-[n-(octylamino)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
C57H104N4O15
SMILES
CCCCCCCCNNC(=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/C57H104N4O15/c1-16-18-19-20-21-25-30-58-59-54(65)75-48-43(61(13)14)32-36(4)70-53(48)76-50-38(6)47(74-45-34-56(11,68-15)51(40(8)71-45)72-41(9)62)39(7)52(64)73-44(17-2)57(12,67)49(63)37(5)46(35(3)33-55(50,10)66)60-69-31-26-29-42-27-23-22-24-28-42/h35-40,42-45,47-51,53,58,63,66-67H,16-34H2,1-15H3,(H,59,65)/b60-46+/t35-,36-,37+,38+,39-,40+,43+,44-,45+,47+,48-,49-,50-,51+,53+,55?,56-,57-/m1/s1
InChIKey
LCICVQDUNBENAX-AFBOPXFLSA-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-[(octylamino)carbamoyloxy]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

1084.7499 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.7572 339.6
[M+Na]+ 1107.7391 341.1
[M-H]- 1083.7426 337.6
[M+NH4]+ 1102.7837 339.2
[M+K]+ 1123.7131 323.5
[M+H-H2O]+ 1067.7472 321.5
[M+HCOO]- 1129.7481 338.9
[M+CH3COO]- 1143.7638 340.4
[M+Na-2H]- 1105.7246 374.3
[M]+ 1084.7494 349.9
[M]- 1084.7504 349.9
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.