CID 6474270

Methyl (1r,2s,6r,8s,9s,13s,14s,15r)-3-[(e)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate

Structural Information

Molecular Formula
C36H48O18
SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H](C(C([C@@H]4C(C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H48O18/c1-13-8-17(50-31-23(42)22(41)21(40)18(11-37)51-31)28(44)34(6)16(13)10-19-35-12-49-36(32(47)48-7,29(45)24(43)26(34)35)27(35)25(30(46)52-19)53-20(39)9-14(2)33(4,5)54-15(3)38/h8-9,13,16,18-19,21-27,29,31,37,40-43,45H,10-12H2,1-7H3/b14-9+/t13-,16+,18-,19-,21-,22+,23-,24-,25?,26-,27-,29?,31-,34+,35-,36?/m1/s1
InChIKey
XJIAVYYCXSQJAZ-NJBOFKOOSA-N
Compound name
methyl (1R,2S,6R,8S,9S,13S,14S,15R)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.28406 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.29134 258.9
[M+Na]+ 791.27328 258.3
[M-H]- 767.27678 257.6
[M+NH4]+ 786.31788 259.4
[M+K]+ 807.24722 254.9
[M+H-H2O]+ 751.28132 253.0
[M+HCOO]- 813.28226 261.0
[M+CH3COO]- 827.29791 264.5
[M+Na-2H]- 789.25873 280.3
[M]+ 768.28351 264.0
[M]- 768.28461 264.0
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.