CID 170456226

[(2r,3s,4s,5s,6r)-6-[[(3e,5e,8s,9e,11s,12r,13e,15e,18s)-12-[(2r,3s,4r,5s)-3,4-dihydroxy-5-(2-hydroxy-2-methylpropanoyl)oxy-6,6-dimethyloxan-2-yl]oxy-11-ethyl-8-hydroxy-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
C52H74Cl2O19
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@H]([C@@H](C(O2)(C)C)OC(=O)C(C)(C)O)O)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/C52H74Cl2O19/c1-13-29-22-25(4)32(56)18-16-15-17-30(23-67-49-44(66-12)41(61)43(28(7)68-49)70-47(63)34-31(14-2)35(53)38(58)36(54)37(34)57)46(62)69-33(27(6)55)20-19-24(3)21-26(5)42(29)71-48-40(60)39(59)45(52(10,11)73-48)72-50(64)51(8,9)65/h15-17,19,21-22,27-29,32-33,39-45,48-49,55-61,65H,13-14,18,20,23H2,1-12H3/b16-15+,24-19+,25-22+,26-21+,30-17+/t27-,28-,29+,32+,33+,39-,40+,41+,42+,43-,44+,45+,48-,49-/m1/s1
InChIKey
YKHKVDCGWSBJAI-BABZAWSKSA-N
Compound name
[(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-hydroxy-2-methylpropanoyl)oxy-6,6-dimethyloxan-2-yl]oxy-11-ethyl-8-hydroxy-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

1072.4202 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.427476 286.0
[M+Na]+ 1095.409418 293.9
[M-H]- 1071.412924 289.1
[M+NH4]+ 1090.454023 289.0
[M+K]+ 1111.383358 272.6
[M+H-H2O]+ 1055.417460 269.9
[M+HCOO]- 1117.418401 289.9
[M+CH3COO]- 1131.434051 292.6
[M+Na-2H]- 1093.394866 317.1
[M]+ 1072.41965142 302.1
[M]- 1072.42074858 302.1
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.