CID 10324645

159858-83-0

Structural Information

Molecular Formula
C25H36O12
SMILES
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)[C@](C5)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)O)OC2=O)O
InChI
InChI=1S/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20-,22-,23-,24+,25-/m1/s1
InChIKey
XKXOQMAKWNRIFD-MHDFSROXSA-N
Compound name
(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-11-methyl-16-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2207 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22798 224.1
[M+Na]+ 551.20992 225.6
[M-H]- 527.21342 221.2
[M+NH4]+ 546.25452 224.7
[M+K]+ 567.18386 232.4
[M+H-H2O]+ 511.21796 215.5
[M+HCOO]- 573.21890 226.8
[M+CH3COO]- 587.23455 231.1
[M+Na-2H]- 549.19537 234.2
[M]+ 528.22015 221.3
[M]- 528.22125 221.3
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

No patent data available for this compound.