CID 131752486

Sambacin

Structural Information

Molecular Formula
C26H36O12
SMILES
C/C=C\1/C(OC=C2/C1=C\C(=O)OC[C@@H]3[C@H]([C@@H](C[C@H]3[C@@H](C)CO)OC2=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1
InChIKey
SIVWXOPASOMQQC-PANBKRDHSA-N
Compound name
(1R,8E,9Z,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadeca-4,9-diene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

540.2207 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.227976 226.1
[M+Na]+ 563.209918 228.3
[M-H]- 539.213424 226.3
[M+NH4]+ 558.254523 224.6
[M+K]+ 579.183858 231.0
[M+H-H2O]+ 523.217960 225.3
[M+HCOO]- 585.218901 223.5
[M+CH3COO]- 599.234551 243.8
[M+Na-2H]- 561.195366 263.2
[M]+ 540.22015142 225.8
[M]- 540.22124858 225.8
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

patents stripe