CID 131751552

Ginsenoside iii

Structural Information

Molecular Formula
C48H80O19
SMILES
CC(=C)C(=O)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
InChI
InChI=1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3
InChIKey
UWGVFBVJCVDUPT-UHFFFAOYSA-N
Compound name
6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

960.52936 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.53664 293.6
[M+Na]+ 983.51858 291.3
[M+NH4]+ 978.56318 292.7
[M+K]+ 999.49252 298.2
[M-H]- 959.52208 286.8
[M+Na-2H]- 981.50403 309.6
[M]+ 960.52881 291.5
[M]- 960.52991 291.5
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

patents stripe