CID 13909547

3-buten-2-one, 4-[(2r,4s)-4-[(6-o-d-apio-beta-d-furanosyl-beta-d-glucopyranosyl)oxy]-2-hydroxy-2,6,6-trimethylcyclohexylidene]-, (3r)-

Structural Information

Molecular Formula
C24H38O12
SMILES
CC(=O)C=C=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C
InChI
InChI=1S/C24H38O12/c1-12(26)5-6-15-22(2,3)7-13(8-23(15,4)31)35-20-18(29)17(28)16(27)14(36-20)9-33-21-19(30)24(32,10-25)11-34-21/h5,13-14,16-21,25,27-32H,7-11H2,1-4H3
InChIKey
WGFLJEFKPRMWSU-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

518.2363 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.24358 210.4
[M+Na]+ 541.22552 211.7
[M+NH4]+ 536.27012 213.2
[M+K]+ 557.19946 210.7
[M-H]- 517.22902 208.7
[M+Na-2H]- 539.21097 208.2
[M]+ 518.23575 209.5
[M]- 518.23685 209.5
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