CID 9575677

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-3-[n-(dodecylamino)carbamoyloxy]-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)}(1s,5s,6s,8s,2r,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
C61H112N4O15
SMILES
CCCCCCCCCCCCNNC(=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/C61H112N4O15/c1-16-18-19-20-21-22-23-24-25-29-34-62-63-58(69)79-52-47(65(13)14)36-40(4)74-57(52)80-54-42(6)51(78-49-38-60(11,72-15)55(44(8)75-49)76-45(9)66)43(7)56(68)77-48(17-2)61(12,71)53(67)41(5)50(39(3)37-59(54,10)70)64-73-35-30-33-46-31-27-26-28-32-46/h39-44,46-49,51-55,57,62,67,70-71H,16-38H2,1-15H3,(H,63,69)/b64-50+/t39-,40-,41+,42+,43-,44+,47+,48-,49+,51+,52-,53-,54-,55+,57+,59?,60-,61-/m1/s1
InChIKey
NYWIRNTYORCKAJ-SBVINETASA-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-[(dodecylamino)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

1140.8124 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.8197 348.7
[M+Na]+ 1163.8016 350.3
[M-H]- 1139.8051 346.8
[M+NH4]+ 1158.8462 348.3
[M+K]+ 1179.7756 332.2
[M+H-H2O]+ 1123.8097 330.4
[M+HCOO]- 1185.8106 347.8
[M+CH3COO]- 1199.8263 349.1
[M+Na-2H]- 1161.7871 383.9
[M]+ 1140.8119 359.1
[M]- 1140.8129 359.1
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.