CID 170454113

[(2r,3s,4s,5s,6r)-6-[[(3e,5e,8s,9e,11r,12r,13e,15e,18s)-12-[(2r,3s,4r,5s)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-8-hydroxy-11-(1-hydroxyethyl)-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
CCC1=C(C(=C(C(=C1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC)OC/C/3=C\C=C\C[C@@H](/C(=C/[C@@H]([C@H](/C(=C/C(=C/C[C@H](OC3=O)[C@@H](C)O)/C)/C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)(C)C)OC(=O)C(C)C)O)O)C(C)O)/C)O)C
InChI
InChI=1S/C52H74Cl2O19/c1-13-31-35(38(58)37(54)39(59)36(31)53)49(65)70-44-29(9)68-51(45(66-12)42(44)62)67-22-30-16-14-15-17-33(57)25(5)21-32(27(7)55)43(26(6)20-24(4)18-19-34(28(8)56)69-48(30)64)71-50-41(61)40(60)46(52(10,11)73-50)72-47(63)23(2)3/h14-16,18,20-21,23,27-29,32-34,40-46,50-51,55-62H,13,17,19,22H2,1-12H3/b15-14+,24-18+,25-21+,26-20+,30-16+/t27?,28-,29-,32-,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChIKey
ABWUACPOLMIZPN-WSWRIIADSA-N
Compound name
[(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11R,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-8-hydroxy-11-(1-hydroxyethyl)-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 291.1
[M+Na]+ 1095.409418 298.1
[M-H]- 1071.412924 295.1
[M+NH4]+ 1090.454023 294.3
[M+K]+ 1111.383358 277.3
[M+H-H2O]+ 1055.417460 274.6
[M+HCOO]- 1117.418401 294.9
[M+CH3COO]- 1131.434051 297.5
[M+Na-2H]- 1093.394866 323.2
[M]+ 1072.41965142 310.3
[M]- 1072.42074858 310.3
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.