CID 3509806

25(s)-ruscogenin 1-o-alpha-l-rhamnopyranosyl-(1-->2)-beta-d-xylopyranoside

Structural Information

Molecular Formula
C38H60O12
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3
InChIKey
SKHJNNFXCKTDBG-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

708.40845 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.41573 271.0
[M+Na]+ 731.39767 271.7
[M-H]- 707.40117 265.7
[M+NH4]+ 726.44227 271.2
[M+K]+ 747.37161 276.7
[M+H-H2O]+ 691.40571 265.4
[M+HCOO]- 753.40665 272.4
[M+CH3COO]- 767.42230 275.6
[M+Na-2H]- 729.38312 287.6
[M]+ 708.40790 272.5
[M]- 708.40900 272.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.