CID 6474941

(12s,13s,6r,7r,11r,14r,16r)-13-[4-(dimethylamino)-3,5-dihydroxy-6-methylperhydro-2h-pyran-2-yloxy]-14-[2-(3,5-dimethylpiperidyl)ethyl]-7-ethyl-11-hydroxy-12,16-dimethyl-8-oxa-6-(perhydro-2h-pyran-4-yloxymethyl)cyclohexadeca-2,4-diene-1,9-dione

Structural Information

Molecular Formula
C42H72N2O10
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)COC4CCOCC4
InChI
InChI=1S/C42H72N2O10/c1-9-36-32(25-51-33-15-18-50-19-16-33)12-10-11-13-34(45)28(4)21-31(14-17-44-23-26(2)20-27(3)24-44)41(29(5)35(46)22-37(47)53-36)54-42-40(49)38(43(7)8)39(48)30(6)52-42/h10-13,26-33,35-36,38-42,46,48-49H,9,14-25H2,1-8H3/b12-10+,13-11+/t26?,27?,28-,29+,30?,31+,32-,35-,36-,38?,39?,40?,41-,42?/m1/s1
InChIKey
HPKPOYSNQRWEKQ-UPGFRTJMSA-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-5,9-dimethyl-15-(oxan-4-yloxymethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.5187 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.52598 290.3
[M+Na]+ 787.50792 306.7
[M-H]- 763.51142 297.3
[M+NH4]+ 782.55252 302.8
[M+K]+ 803.48186 287.6
[M+H-H2O]+ 747.51596 283.1
[M+HCOO]- 809.51690 303.3
[M+CH3COO]- 823.53255 294.0
[M+Na-2H]- 785.49337 325.0
[M]+ 764.51815 310.8
[M]- 764.51925 310.8
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.