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

2
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

patents stripe