CID 6474940

(4r,5s,6s,7r,9r,11e,13e,15r,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-15-[(3-methoxy-6-methyl-3,6-dihydro-2h-pyran-2-yl)oxymethyl]-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C44H74N2O11
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)COC4C(C=CC(O4)C)OC
InChI
InChI=1S/C44H74N2O11/c1-11-36-33(25-53-43-37(52-10)17-16-29(5)54-43)14-12-13-15-34(47)28(4)21-32(18-19-46-23-26(2)20-27(3)24-46)42(30(6)35(48)22-38(49)56-36)57-44-41(51)39(45(8)9)40(50)31(7)55-44/h12-17,26-33,35-37,39-44,48,50-51H,11,18-25H2,1-10H3/b14-12+,15-13+/t26?,27?,28-,29?,30+,31?,32+,33-,35-,36-,37?,39?,40?,41?,42-,43?,44?/m1/s1
InChIKey
LSTGTIMIPWIGGB-BSHGFZJCSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-15-[(3-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxymethyl]-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

806.52924 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.53652 307.8
[M+Na]+ 829.51846 311.3
[M-H]- 805.52196 301.9
[M+NH4]+ 824.56306 307.0
[M+K]+ 845.49240 294.3
[M+H-H2O]+ 789.52650 288.2
[M+HCOO]- 851.52744 307.4
[M+CH3COO]- 865.54309 304.2
[M+Na-2H]- 827.50391 329.8
[M]+ 806.52869 316.4
[M]- 806.52979 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.