CID 129901223

22beta-acetoxyglycyrrhetaldehyde

Structural Information

Molecular Formula
C44H64O17
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
InChI
InChI=1S/C44H64O17/c1-19(46)57-25-17-40(4,18-45)16-21-20-15-22(47)34-42(6)11-10-24(39(2,3)23(42)9-12-44(34,8)43(20,7)14-13-41(21,25)5)58-38-33(29(51)28(50)32(60-38)36(55)56)61-37-30(52)26(48)27(49)31(59-37)35(53)54/h15,18,21,23-34,37-38,48-52H,9-14,16-17H2,1-8H3,(H,53,54)(H,55,56)/t21?,23?,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34?,37-,38+,40+,41+,42-,43+,44+/m0/s1
InChIKey
ZUJZTVOVDKEJKY-NKTOJMQLSA-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-formyl-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

864.41437 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.42165 289.9
[M+Na]+ 887.40359 291.3
[M-H]- 863.40709 287.1
[M+NH4]+ 882.44819 289.9
[M+K]+ 903.37753 278.6
[M+H-H2O]+ 847.41163 280.8
[M+HCOO]- 909.41257 290.9
[M+CH3COO]- 923.42822 293.7
[M+Na-2H]- 885.38904 313.6
[M]+ 864.41382 295.1
[M]- 864.41492 295.1
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

No patent data available for this compound.