CID 85118596

Vinaginsenoside r23

Structural Information

Molecular Formula
C48H80O19
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3
InChIKey
BJTRHGSEMPBIPZ-UHFFFAOYSA-N
Compound name
2-[2-[[7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

960.52936 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.53664 297.7
[M+Na]+ 983.51858 300.3
[M-H]- 959.52208 294.7
[M+NH4]+ 978.56318 298.4
[M+K]+ 999.49252 296.1
[M+H-H2O]+ 943.52662 291.8
[M+HCOO]- 1005.5276 299.0
[M+CH3COO]- 1019.5432 301.6
[M+Na-2H]- 981.50403 322.0
[M]+ 960.52881 299.3
[M]- 960.52991 299.3
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