CID 131751287

Quinquenoside l1

Structural Information

Molecular Formula
C48H80O18
SMILES
CC(=C)/C=C/CC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C48H80O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h9-10,23-43,49-60H,1,11-21H2,2-8H3/b10-9+
InChIKey
WVXJFLAAYXXXHY-MDZDMXLPSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[(4E)-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-4,6-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

944.5345 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.54178 296.0
[M+Na]+ 967.52372 297.9
[M-H]- 943.52722 292.4
[M+NH4]+ 962.56832 296.3
[M+K]+ 983.49766 294.1
[M+H-H2O]+ 927.53176 289.5
[M+HCOO]- 989.53270 297.0
[M+CH3COO]- 1003.5484 299.6
[M+Na-2H]- 965.50917 319.9
[M]+ 944.53395 296.7
[M]- 944.53505 296.7
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