CID 170454839

[(2r,3s,4s,5s,6r)-6-[[(3e,5e,8s,9e,11s,12r,13e,15e,18s)-12-[(2r,3s,4r,5s)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-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-2,4-dihydroxy-6-(2-hydroxyethyl)benzoate

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)\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)CCO)O)OC)O)\C
InChI
InChI=1S/C52H74Cl2O19/c1-12-30-22-26(5)33(57)16-14-13-15-31(23-67-51-45(66-11)42(62)44(29(8)68-51)70-49(65)35-32(19-20-55)36(53)39(59)37(54)38(35)58)48(64)69-34(28(7)56)18-17-25(4)21-27(6)43(30)71-50-41(61)40(60)46(52(9,10)73-50)72-47(63)24(2)3/h13-15,17,21-22,24,28-30,33-34,40-46,50-51,55-62H,12,16,18-20,23H2,1-11H3/b14-13+,25-17+,26-22+,27-21+,31-15+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChIKey
IVIQBYQKVRPEIN-ZXOIXNJPSA-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-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-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-2,4-dihydroxy-6-(2-hydroxyethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1072.4202 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.427476 290.6
[M+Na]+ 1095.409418 297.8
[M-H]- 1071.412924 293.7
[M+NH4]+ 1090.454023 293.5
[M+K]+ 1111.383358 277.1
[M+H-H2O]+ 1055.417460 274.3
[M+HCOO]- 1117.418401 294.2
[M+CH3COO]- 1131.434051 296.8
[M+Na-2H]- 1093.394866 321.9
[M]+ 1072.41965142 308.0
[M]- 1072.42074858 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.