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]+ 949.536636 296.5
[M+Na]+ 971.518578 298.6
[M-H]- 947.522084 293.2
[M+NH4]+ 966.563183 296.8
[M+K]+ 987.492518 293.9
[M+H-H2O]+ 931.526620 290.3
[M+HCOO]- 993.527561 297.5
[M+CH3COO]- 1007.543211 300.1
[M+Na-2H]- 969.504026 320.2
[M]+ 948.52881142 296.2
[M]- 948.52990858 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.