CID 170454277

[(2r,3s,4s,5s,6r)-6-[[(3s,6e,8e,11s,12e,14s,15r,16e)-15-[(2r,3s,4r,5s)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-14-ethyl-11-hydroxy-3-[(1r)-1-hydroxyethyl]-12,16,18-trimethyl-5-oxo-4,19-dioxabicyclo[16.1.0]nonadeca-6,8,12,16-tetraen-6-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

Structural Information

Molecular Formula
C52H74Cl2O19
SMILES
CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)O[C@@H](CC2C(O2)(/C=C(/[C@@H]1O[C@H]3[C@H]([C@H]([C@@H](C(O3)(C)C)OC(=O)C(C)C)O)O)\C)C)[C@@H](C)O)\CO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)OC(=O)C5=C(C(=C(C(=C5O)Cl)O)Cl)CC)O)OC)O)\C
InChI
InChI=1S/C52H74Cl2O19/c1-13-28-19-24(5)31(56)18-16-15-17-29(22-66-50-44(65-12)41(61)43(27(8)67-50)69-48(64)34-30(14-2)35(53)38(58)36(54)37(34)57)47(63)68-32(26(7)55)20-33-52(11,72-33)21-25(6)42(28)70-49-40(60)39(59)45(51(9,10)73-49)71-46(62)23(3)4/h15-17,19,21,23,26-28,31-33,39-45,49-50,55-61H,13-14,18,20,22H2,1-12H3/b16-15+,24-19+,25-21+,29-17+/t26-,27-,28+,31+,32+,33?,39-,40+,41+,42+,43-,44+,45+,49-,50-,52?/m1/s1
InChIKey
BUHIJWJTHKSPRK-DFBNLYETSA-N
Compound name
[(2R,3S,4S,5S,6R)-6-[[(3S,6E,8E,11S,12E,14S,15R,16E)-15-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-14-ethyl-11-hydroxy-3-[(1R)-1-hydroxyethyl]-12,16,18-trimethyl-5-oxo-4,19-dioxabicyclo[16.1.0]nonadeca-6,8,12,16-tetraen-6-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

1072.4202 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.427476 272.5
[M+Na]+ 1095.409418 281.1
[M-H]- 1071.412924 275.5
[M+NH4]+ 1090.454023 275.9
[M+K]+ 1111.383358 260.4
[M+H-H2O]+ 1055.417460 257.6
[M+HCOO]- 1117.418401 277.0
[M+CH3COO]- 1131.434051 279.9
[M+Na-2H]- 1093.394866 304.9
[M]+ 1072.41965142 289.2
[M]- 1072.42074858 289.2
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.