CID 170455855

[(2r,3s,4s,5s,6r)-6-[[(3e,5e,8s,9e,11s,12r,13e,15e,18s)-11-ethyl-8-hydroxy-12-[(2r,3r,5r)-3-hydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)-4-oxooxan-2-yl]oxy-18-[(1r)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

Structural Information

Molecular Formula
C52H72Cl2O18
SMILES
CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)O[C@@H](C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H](C(=O)[C@@H](C(O2)(C)C)OC(=O)C(C)C)O)\C)\C)[C@@H](C)O)\CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C
InChI
InChI=1S/C52H72Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,41-46,50-51,55-58,60-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChIKey
UNXJDJFLDYZWAZ-FKIPBLFZSA-N
Compound name
[(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-12-[(2R,3R,5R)-3-hydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)-4-oxooxan-2-yl]oxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.4095 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.416776 289.2
[M+Na]+ 1077.398718 296.7
[M-H]- 1053.402224 292.6
[M+NH4]+ 1072.443323 292.3
[M+K]+ 1093.372658 274.8
[M+H-H2O]+ 1037.406760 272.8
[M+HCOO]- 1099.407701 293.1
[M+CH3COO]- 1113.423351 295.7
[M+Na-2H]- 1075.384166 320.4
[M]+ 1054.40895142 308.0
[M]- 1054.41004858 308.0
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.