CID 131751593

Quinquenoside l2

Structural Information

Molecular Formula
C48H82O19
SMILES
C/C(=C\CCC(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)/CO
InChI
InChI=1S/C48H82O19/c1-22(18-49)9-8-13-48(7,67-42-39(61)36(58)33(55)26(20-51)63-42)23-10-15-47(6)31(23)24(53)17-29-45(4)14-12-30(44(2,3)28(45)11-16-46(29,47)5)65-43-40(37(59)34(56)27(21-52)64-43)66-41-38(60)35(57)32(54)25(19-50)62-41/h9,23-43,49-61H,8,10-21H2,1-7H3/b22-9+
InChIKey
FYLCRNXWEIOTFS-LSFURLLWSA-N
Compound name
2-[4,5-dihydroxy-2-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

14
Patents

962.54504 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.55232 294.0
[M+Na]+ 985.53426 291.5
[M+NH4]+ 980.57886 292.8
[M+K]+ 1001.5082 298.3
[M-H]- 961.53776 286.9
[M+Na-2H]- 983.51971 309.0
[M]+ 962.54449 291.6
[M]- 962.54559 291.6
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

patents stripe