CID 6474939

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

Structural Information

Molecular Formula
C43H65NO12
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)CCOC3=CC=CC=C3)C)COC4C(C=CC(O4)C)OC
InChI
InChI=1S/C43H65NO12/c1-9-35-31(25-52-42-36(50-8)20-19-27(3)53-42)15-13-14-18-33(45)26(2)23-30(21-22-51-32-16-11-10-12-17-32)41(28(4)34(46)24-37(47)55-35)56-43-40(49)38(44(6)7)39(48)29(5)54-43/h10-20,26-31,34-36,38-43,46,48-49H,9,21-25H2,1-8H3/b15-13+,18-14+/t26-,27?,28+,29?,30+,31-,34-,35-,36?,38?,39?,40?,41-,42?,43?/m1/s1
InChIKey
LAWAJANLSHJNOV-ZDDLCKGZSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(3-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxymethyl]-5,9-dimethyl-7-(2-phenoxyethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.4507 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.45798 306.9
[M+Na]+ 810.43992 311.7
[M-H]- 786.44342 303.6
[M+NH4]+ 805.48452 307.3
[M+K]+ 826.41386 295.2
[M+H-H2O]+ 770.44796 286.9
[M+HCOO]- 832.44890 307.7
[M+CH3COO]- 846.46455 296.8
[M+Na-2H]- 808.42537 329.7
[M]+ 787.45015 319.1
[M]- 787.45125 319.1
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.