CID 131751718

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

Structural Information

Molecular Formula
C53H90O23
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(CO7)O)O)O)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C53H90O23/c1-22(2)11-10-13-52(9,76-47-41(75-46-40(67)36(63)33(60)27(19-54)73-46)37(64)34(61)28(74-47)21-70-44-39(66)35(62)31(58)23(3)71-44)53(68)16-15-50(7)42(53)24(55)17-29-49(6)14-12-30(57)48(4,5)43(49)26(18-51(29,50)8)72-45-38(65)32(59)25(56)20-69-45/h11,23-47,54-68H,10,12-21H2,1-9H3
InChIKey
OZEDEQJLFBHIEM-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-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]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

1094.5873 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.5946 321.0
[M+Na]+ 1117.5765 323.1
[M-H]- 1093.5800 318.7
[M+NH4]+ 1112.6211 321.6
[M+K]+ 1133.5505 318.7
[M+H-H2O]+ 1077.5846 318.2
[M+HCOO]- 1139.5855 321.7
[M+CH3COO]- 1153.6012 323.6
[M+Na-2H]- 1115.5620 346.8
[M]+ 1094.5868 320.5
[M]- 1094.5878 320.5
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.