CID 131752893

Hoduloside vii

Structural Information

Molecular Formula
C47H78O18
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)COC7C(C(C(C(O7)CO)O)O)O)C(C)(C/C=C/C(C)(C)O)O)C)O)O)O)O)O
InChI
InChI=1S/C47H78O18/c1-22-31(51)34(54)37(57)40(62-22)65-38-32(52)25(50)20-60-41(38)64-29-13-16-44(6)27(43(29,4)5)12-17-45(7)28(44)11-10-23-30(46(8,59)15-9-14-42(2,3)58)24(49)18-47(23,45)21-61-39-36(56)35(55)33(53)26(19-48)63-39/h9,14,22-23,25-41,48,50-59H,10-13,15-21H2,1-8H3/b14-9+
InChIKey
YAFOSOWHFJFSLN-NTEUORMPSA-N
Compound name
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

930.5188 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.52608 294.1
[M+Na]+ 953.50802 296.3
[M-H]- 929.51152 290.2
[M+NH4]+ 948.55262 294.3
[M+K]+ 969.48196 291.7
[M+H-H2O]+ 913.51606 287.2
[M+HCOO]- 975.51700 295.1
[M+CH3COO]- 989.53265 297.7
[M+Na-2H]- 951.49347 316.5
[M]+ 930.51825 293.0
[M]- 930.51935 293.0
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

patents stripe