CID 6447871

Tiacumicin c

Structural Information

Molecular Formula
C52H74Cl2O18
SMILES
CCC1/C=C(/C(C/C=C/C=C(\C(=O)OC(C/C=C(/C=C(/C1OC2C(C(C(C(O2)(C)C)O)O)OC(=O)C(C)C)\C)\C)C(C)O)/COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C
InChI
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-50-44(65-12)40(59)43(29(9)67-50)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)42(30)71-51-45(70-47(62)24(3)4)41(60)46(61)52(10,11)72-51/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17-
InChIKey
JFUVEKVTRJCUMZ-HSFUDZDJSA-N
Compound name
[6-[[(3Z,5E,9E,13E,15E)-12-[4,5-dihydroxy-6,6-dimethyl-3-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(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
2
Annotation Hits

384
References

92
Patents

1056.4252 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.4325 282.4
[M+Na]+ 1079.4144 283.2
[M+NH4]+ 1074.4590 283.7
[M+K]+ 1095.3884 288.9
[M-H]- 1055.4179 278.4
[M+Na-2H]- 1077.3999 306.4
[M]+ 1056.4247 282.3
[M]- 1056.4257 282.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe