CID 49818153

[(1r,2s,4r,5r,6r,7r,10s,12r,14s,16r)-14,16-dihydroxy-7-methyl-11-oxo-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.012,16]octadecan-5-yl] acetate

Structural Information

Molecular Formula
C25H30O8
SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5(C[C@H](C[C@H]5C3=O)O)O)C)C6=COC(=O)C=C6
InChI
InChI=1S/C25H30O8/c1-12(26)32-21-19(13-3-4-18(28)31-11-13)23(2)7-5-15-16(25(23)22(21)33-25)6-8-24(30)10-14(27)9-17(24)20(15)29/h3-4,11,14-17,19,21-22,27,30H,5-10H2,1-2H3/t14-,15-,16+,17-,19-,21+,22+,23+,24+,25+/m0/s1
InChIKey
WWKOGBJRFKUZLX-CXIUOPKFSA-N
Compound name
[(1R,2S,4R,5R,6R,7R,10S,12R,14S,16R)-14,16-dihydroxy-7-methyl-11-oxo-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.012,16]octadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.19406 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20134 195.6
[M+Na]+ 481.18328 202.9
[M-H]- 457.18678 205.5
[M+NH4]+ 476.22788 207.4
[M+K]+ 497.15722 202.6
[M+H-H2O]+ 441.19132 193.9
[M+HCOO]- 503.19226 200.3
[M+CH3COO]- 517.20791 203.6
[M+Na-2H]- 479.16873 195.8
[M]+ 458.19351 198.1
[M]- 458.19461 198.1
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.