CID 14539953

Icariside b8

Structural Information

Molecular Formula
C19H32O8
SMILES
CC1=C(C(CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(=O)C
InChI
InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h12-18,20,22-25H,5-8H2,1-4H3
InChIKey
LYZQCLMNFAUXJA-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

388.20972 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21700 190.3
[M+Na]+ 411.19894 194.7
[M-H]- 387.20244 190.7
[M+NH4]+ 406.24354 199.8
[M+K]+ 427.17288 193.8
[M+H-H2O]+ 371.20698 185.2
[M+HCOO]- 433.20792 197.6
[M+CH3COO]- 447.22357 215.7
[M+Na-2H]- 409.18439 185.6
[M]+ 388.20917 189.9
[M]- 388.21027 189.9
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