CID 101939210

Glycyroside

Structural Information

Molecular Formula
C27H30O13
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O
InChI
InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKey
TUUBGLDJKKCMRH-LDSFXQROSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.16864 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17592 225.0
[M+Na]+ 585.15786 228.6
[M-H]- 561.16136 233.4
[M+NH4]+ 580.20246 225.2
[M+K]+ 601.13180 231.8
[M+H-H2O]+ 545.16590 216.4
[M+HCOO]- 607.16684 230.3
[M+CH3COO]- 621.18249 244.8
[M+Na-2H]- 583.14331 249.6
[M]+ 562.16809 230.1
[M]- 562.16919 230.1
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.