CID 129905555

22beta-glycyrrhizin

Structural Information

Molecular Formula
C44H64O18
SMILES
CC(=O)O[C@H]1C[C@](CC2[C@]1(CC[C@@]3(C2=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O
InChI
InChI=1S/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H2,1-8H3,(H,52,53)(H,54,55)(H,56,57)/t20?,22?,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33?,36-,37+,40+,41+,42-,43+,44+/m0/s1
InChIKey
OBFDSOYVKVRFGY-QSUBMLGTSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aR,9S,11R,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.40924 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.41652 292.7
[M+Na]+ 903.39846 293.6
[M-H]- 879.40196 290.6
[M+NH4]+ 898.44306 292.8
[M+K]+ 919.37240 281.3
[M+H-H2O]+ 863.40650 283.4
[M+HCOO]- 925.40744 293.7
[M+CH3COO]- 939.42309 296.4
[M+Na-2H]- 901.38391 316.9
[M]+ 880.40869 298.6
[M]- 880.40979 298.6
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

No patent data available for this compound.