CID 6474950

(4r,5s,6s,7r,9r,11e,13e,15s,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-(iodomethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C37H63IN2O8
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)CI
InChI
InChI=1S/C37H63IN2O8/c1-9-31-28(19-38)12-10-11-13-29(41)24(4)17-27(14-15-40-20-22(2)16-23(3)21-40)36(25(5)30(42)18-32(43)47-31)48-37-35(45)33(39(7)8)34(44)26(6)46-37/h10-13,22-28,30-31,33-37,42,44-45H,9,14-21H2,1-8H3/b12-10+,13-11+/t22?,23?,24-,25+,26?,27+,28-,30-,31-,33?,34?,35?,36-,37?/m1/s1
InChIKey
RMYAAITWUHJVSZ-WLBIWBFVSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15S,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-(iodomethyl)-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

790.3629 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.37018 283.1
[M+Na]+ 813.35212 275.1
[M-H]- 789.35562 279.9
[M+NH4]+ 808.39672 271.0
[M+K]+ 829.32606 280.6
[M+H-H2O]+ 773.36016 273.4
[M+HCOO]- 835.36110 277.2
[M+CH3COO]- 849.37675 282.0
[M+Na-2H]- 811.33757 255.0
[M]+ 790.36235 274.8
[M]- 790.36345 274.8
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.