CID 13962857

Ptaquiloside

Structural Information

Molecular Formula
C20H30O8
SMILES
C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1
InChIKey
GPHSJPVUEZFIDE-YVPLJZHISA-N
Compound name
(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

104
References

58
Patents

398.19406 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20134 188.7
[M+Na]+ 421.18328 197.4
[M+NH4]+ 416.22788 198.1
[M+K]+ 437.15722 193.2
[M-H]- 397.18678 197.4
[M+Na-2H]- 419.16873 193.2
[M]+ 398.19351 193.7
[M]- 398.19461 193.7
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