CID 13964437

Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]

Structural Information

Molecular Formula
C51H82O21
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3
InChIKey
UQSVUVUFOGJARD-UHFFFAOYSA-N
Compound name
2-[5-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1030.5349 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5422 314.4
[M+Na]+ 1053.5241 314.9
[M-H]- 1029.5276 310.1
[M+NH4]+ 1048.5687 315.1
[M+K]+ 1069.4981 320.9
[M+H-H2O]+ 1013.5322 316.3
[M+HCOO]- 1075.5331 315.3
[M+CH3COO]- 1089.5488 317.3
[M+Na-2H]- 1051.5096 336.7
[M]+ 1030.5344 317.6
[M]- 1030.5354 317.6
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.