CID 101929552

159858-84-1

Structural Information

Molecular Formula
C25H34O12
SMILES
C[C@@]12[C@H](C=C[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/C25H34O12/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/h4-5,10-18,20,26-30,34H,2-3,6-9H2,1H3,(H,31,32)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20-,22-,23-,24+,25-/m1/s1
InChIKey
MYDOPTAGDBJRRW-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]heptadec-13-ene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.205 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.21228 222.7
[M+Na]+ 549.19422 224.8
[M-H]- 525.19772 220.3
[M+NH4]+ 544.23882 223.7
[M+K]+ 565.16816 231.1
[M+H-H2O]+ 509.20226 214.1
[M+HCOO]- 571.20320 225.8
[M+CH3COO]- 585.21885 230.1
[M+Na-2H]- 547.17967 232.7
[M]+ 526.20445 221.4
[M]- 526.20555 221.4
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.