CID 6474948

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

Structural Information

Molecular Formula
C44H78N4O8
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)CNN4CC(CC(C4)C)C
InChI
InChI=1S/C44H78N4O8/c1-11-38-35(22-45-48-25-29(4)19-30(5)26-48)14-12-13-15-36(49)31(6)20-34(16-17-47-23-27(2)18-28(3)24-47)43(32(7)37(50)21-39(51)55-38)56-44-42(53)40(46(9)10)41(52)33(8)54-44/h12-15,27-35,37-38,40-45,50,52-53H,11,16-26H2,1-10H3/b14-12+,15-13+/t27?,28?,29?,30?,31-,32+,33?,34+,35-,37-,38-,40?,41?,42?,43-,44?/m1/s1
InChIKey
WKCBOVJYTYMHCQ-HBSUZBKKSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[[(3,5-dimethylpiperidin-1-yl)amino]methyl]-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.582 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.58928 307.0
[M+Na]+ 813.57122 310.8
[M-H]- 789.57472 299.2
[M+NH4]+ 808.61582 305.7
[M+K]+ 829.54516 293.3
[M+H-H2O]+ 773.57926 284.3
[M+HCOO]- 835.58020 306.1
[M+CH3COO]- 849.59585 305.0
[M+Na-2H]- 811.55667 328.1
[M]+ 790.58145 316.4
[M]- 790.58255 316.4
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.