CID 181843

Diosbulbinoside d

Structural Information

Molecular Formula
C25H30O11
SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=COC=C6
InChI
InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1
InChIKey
KXNADXBKEHOTDP-DRXALLTBSA-N
Compound name
(1R,5S,8S,10S,11S,13R)-8-(furan-3-yl)-10-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadec-2-ene-6,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

506.1788 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.18608 209.9
[M+Na]+ 529.16802 213.7
[M-H]- 505.17152 217.3
[M+NH4]+ 524.21262 217.1
[M+K]+ 545.14196 215.1
[M+H-H2O]+ 489.17606 206.6
[M+HCOO]- 551.17700 209.3
[M+CH3COO]- 565.19265 215.9
[M+Na-2H]- 527.15347 207.3
[M]+ 506.17825 211.0
[M]- 506.17935 211.0
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

patents stripe