CID 170455258

[(2r,3s,4s,5s,6r)-6-[[(2e,6s,8e,10e,12r,13s,14e,16s)-12-[(2r,3s,4r,5s)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-13-ethyl-16-hydroxy-6-[(1r)-1-hydroxyethyl]-9,11,15-trimethyl-4-oxo-5,19-dioxabicyclo[16.1.0]nonadeca-2,8,10,14-tetraen-3-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](CC2C(O2)/C=C(/C(=O)O[C@@H](C/C=C(/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/c1-13-28-18-24(6)31(56)20-34-33(68-34)19-29(21-66-51-45(65-12)42(61)44(27(9)67-51)70-49(64)35-30(14-2)36(53)39(58)37(54)38(35)57)48(63)69-32(26(8)55)16-15-23(5)17-25(7)43(28)71-50-41(60)40(59)46(52(10,11)73-50)72-47(62)22(3)4/h15,17-19,22,26-28,31-34,40-46,50-51,55-61H,13-14,16,20-21H2,1-12H3/b23-15+,24-18+,25-17+,29-19+/t26-,27-,28+,31+,32+,33?,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChIKey
NIZXBAUXGYLRRW-MCPMRADCSA-N
Compound name
[(2R,3S,4S,5S,6R)-6-[[(2E,6S,8E,10E,12R,13S,14E,16S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-13-ethyl-16-hydroxy-6-[(1R)-1-hydroxyethyl]-9,11,15-trimethyl-4-oxo-5,19-dioxabicyclo[16.1.0]nonadeca-2,8,10,14-tetraen-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

1072.4202 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.427476 277.1
[M+Na]+ 1095.409418 285.5
[M-H]- 1071.412924 280.0
[M+NH4]+ 1090.454023 280.5
[M+K]+ 1111.383358 266.0
[M+H-H2O]+ 1055.417460 262.6
[M+HCOO]- 1117.418401 281.5
[M+CH3COO]- 1131.434051 284.4
[M+Na-2H]- 1093.394866 309.4
[M]+ 1072.41965142 294.2
[M]- 1072.42074858 294.2
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.