CID 171119160

9alpha-hydroxy-11beta,13-dihydro-parthenolide-9-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C21H32O9
SMILES
C[C@H]1[C@@H]2C[C@@H](/C(=C/CC[C@@]3([C@H]([C@H]2OC1=O)O3)C)/C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H32O9/c1-9-5-4-6-21(3)18(30-21)17-11(10(2)19(26)29-17)7-12(9)27-20-16(25)15(24)14(23)13(8-22)28-20/h5,10-18,20,22-25H,4,6-8H2,1-3H3/b9-5+/t10-,11-,12-,13+,14+,15-,16+,17-,18-,20+,21+/m0/s1
InChIKey
HAIUWTQIMLYRIO-UXXQOUJISA-N
Compound name
(1S,2S,4R,7E,9S,11S,12S)-4,8,12-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.20462 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.21190 188.0
[M+Na]+ 451.19384 195.3
[M-H]- 427.19734 191.4
[M+NH4]+ 446.23844 191.1
[M+K]+ 467.16778 196.1
[M+H-H2O]+ 411.20188 189.1
[M+HCOO]- 473.20282 191.5
[M+CH3COO]- 487.21847 221.8
[M+Na-2H]- 449.17929 186.8
[M]+ 428.20407 191.2
[M]- 428.20517 191.2
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

No patent data available for this compound.