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

11
Patents

540.2207 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.22798 226.1
[M+Na]+ 563.20992 228.3
[M-H]- 539.21342 226.3
[M+NH4]+ 558.25452 224.6
[M+K]+ 579.18386 231.0
[M+H-H2O]+ 523.21796 225.3
[M+HCOO]- 585.21890 223.5
[M+CH3COO]- 599.23455 243.8
[M+Na-2H]- 561.19537 263.2
[M]+ 540.22015 225.8
[M]- 540.22125 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