CID 76602687

Ginsenoside ia

Structural Information

Molecular Formula
C42H72O14
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
InChI
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3
InChIKey
AVTXSAWPGCSYFO-UHFFFAOYSA-N
Compound name
2-[[6,12-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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

778
Patents

800.4922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.49948 267.2
[M+Na]+ 823.48142 264.9
[M+NH4]+ 818.52602 265.7
[M+K]+ 839.45536 270.9
[M-H]- 799.48492 259.3
[M+Na-2H]- 821.46687 279.7
[M]+ 800.49165 264.1
[M]- 800.49275 264.1
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