CID 71591712

Specicoside

Structural Information

Molecular Formula
C24H28O12
SMILES
C1=CO[C@@H](C2C1[C@H]([C@@H]3[C@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O
InChI
InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13?,14-,16?,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
InChIKey
SKNVKBJSSSJNCI-SAACDNBZSA-N
Compound name
[(2R,4R,5R,10R)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

508.15808 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.16536 202.5
[M+Na]+ 531.14730 207.6
[M-H]- 507.15080 208.2
[M+NH4]+ 526.19190 202.4
[M+K]+ 547.12124 207.7
[M+H-H2O]+ 491.15534 198.2
[M+HCOO]- 553.15628 204.7
[M+CH3COO]- 567.17193 234.4
[M+Na-2H]- 529.13275 202.6
[M]+ 508.15753 209.2
[M]- 508.15863 209.2
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

No patent data available for this compound.