CID 131751720

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

Structural Information

Molecular Formula
C54H92O24
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3(CCC4(C3C(CC5C4(CC(C6C5(CCC(C6(C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C54H92O24/c1-22(2)11-10-13-53(9,78-48-42(77-47-41(69)37(65)33(61)27(20-56)75-47)38(66)34(62)28(76-48)21-71-45-39(67)35(63)31(59)23(3)72-45)54(70)16-15-51(7)43(54)24(57)17-29-50(6)14-12-30(58)49(4,5)44(50)25(18-52(29,51)8)73-46-40(68)36(64)32(60)26(19-55)74-46/h11,23-48,55-70H,10,12-21H2,1-9H3
InChIKey
XKRVXEKRWHROIF-UHFFFAOYSA-N
Compound name
2-[[3,4-dihydroxy-6-[6-methyl-2-[3,12,17-trihydroxy-4,4,8,10,14-pentamethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1124.5979 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.6052 324.5
[M+Na]+ 1147.5871 326.9
[M-H]- 1123.5906 322.6
[M+NH4]+ 1142.6317 325.3
[M+K]+ 1163.5611 322.4
[M+H-H2O]+ 1107.5952 322.4
[M+HCOO]- 1169.5961 325.3
[M+CH3COO]- 1183.6118 327.1
[M+Na-2H]- 1145.5726 350.9
[M]+ 1124.5974 323.6
[M]- 1124.5984 323.6
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.