CID 6474946

(4r,5s,6s,7r,9r,11e,13e,15s,16r)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[2-(3,5-dimethyl-1-piperidyl)ethyl]-16-ethyl-4-hydroxy-5,9-dimethyl-15-(pyrimidin-2-ylsulfanylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C41H66N4O8S
SMILES
CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)CSC4=NC=CC=N4
InChI
InChI=1S/C41H66N4O8S/c1-9-34-31(24-54-41-42-16-12-17-43-41)13-10-11-14-32(46)27(4)20-30(15-18-45-22-25(2)19-26(3)23-45)39(28(5)33(47)21-35(48)52-34)53-40-38(50)36(44(7)8)37(49)29(6)51-40/h10-14,16-17,25-31,33-34,36-40,47,49-50H,9,15,18-24H2,1-8H3/b13-10+,14-11+/t25?,26?,27-,28+,29?,30+,31-,33-,34-,36?,37?,38?,39-,40?/m1/s1
InChIKey
DBYYCAAONAEOIQ-MOAYAWETSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9-dimethyl-15-(pyrimidin-2-ylsulfanylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.46014 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.46742 286.2
[M+Na]+ 797.44936 283.3
[M-H]- 773.45286 289.9
[M+NH4]+ 792.49396 270.9
[M+K]+ 813.42330 282.0
[M+H-H2O]+ 757.45740 278.2
[M+HCOO]- 819.45834 278.0
[M+CH3COO]- 833.47399 291.9
[M+Na-2H]- 795.43481 269.7
[M]+ 774.45959 282.2
[M]- 774.46069 282.2
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.