CID 131751719

(3b,6a,12b,17a,20s)-dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside

Structural Information

Molecular Formula
C47H80O19
SMILES
CC(=CCCC(C)(C1(CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(CO5)O)O)O)C)O)C)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C47H80O19/c1-21(2)10-9-12-46(8,66-41-36(33(57)31(55)26(19-49)64-41)65-40-35(59)32(56)30(54)25(18-48)63-40)47(60)15-14-44(6)37(47)22(50)16-27-43(5)13-11-28(52)42(3,4)38(43)24(17-45(27,44)7)62-39-34(58)29(53)23(51)20-61-39/h10,22-41,48-60H,9,11-20H2,1-8H3
InChIKey
CXXVAICRCFBOHJ-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-methyl-2-[3,12,17-trihydroxy-4,4,8,10,14-pentamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.52936 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.53664 296.5
[M+Na]+ 971.51858 298.6
[M-H]- 947.52208 293.2
[M+NH4]+ 966.56318 296.8
[M+K]+ 987.49252 293.9
[M+H-H2O]+ 931.52662 290.3
[M+HCOO]- 993.52756 297.5
[M+CH3COO]- 1007.5432 300.1
[M+Na-2H]- 969.50403 320.2
[M]+ 948.52881 296.2
[M]- 948.52991 296.2
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.