CID 6474943

(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-5,9-dimethyl-15-(phenoxymethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C43H68N2O9
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)COC4=CC=CC=C4
InChI
InChI=1S/C43H68N2O9/c1-9-37-33(26-51-34-16-11-10-12-17-34)15-13-14-18-35(46)29(4)22-32(19-20-45-24-27(2)21-28(3)25-45)42(30(5)36(47)23-38(48)53-37)54-43-41(50)39(44(7)8)40(49)31(6)52-43/h10-18,27-33,36-37,39-43,47,49-50H,9,19-26H2,1-8H3/b15-13+,18-14+/t27?,28?,29-,30+,31?,32+,33-,36-,37-,39?,40?,41?,42-,43?/m1/s1
InChIKey
CQDRYBHAUQVNHF-WQGZNUJFSA-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-(phenoxymethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.4925 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.49978 287.1
[M+Na]+ 779.48172 283.7
[M-H]- 755.48522 293.3
[M+NH4]+ 774.52632 274.4
[M+K]+ 795.45566 284.6
[M+H-H2O]+ 739.48976 278.8
[M+HCOO]- 801.49070 284.6
[M+CH3COO]- 815.50635 292.1
[M+Na-2H]- 777.46717 269.6
[M]+ 756.49195 281.8
[M]- 756.49305 281.8
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.