CID 131752455

Glycyrrhizin deriv.

Structural Information

Molecular Formula
C42H62O15
SMILES
C[C@]12CC[C@](CC1=C3C=CC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(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(=O)O
InChI
InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21?,22?,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1
InChIKey
WPDHECQXVOACTR-GCIJEDABSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-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

0
References

0
Patents

806.4089 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.41618 281.4
[M+Na]+ 829.39812 283.4
[M-H]- 805.40162 278.3
[M+NH4]+ 824.44272 281.7
[M+K]+ 845.37206 272.0
[M+H-H2O]+ 789.40616 271.4
[M+HCOO]- 851.40710 282.8
[M+CH3COO]- 865.42275 285.8
[M+Na-2H]- 827.38357 304.8
[M]+ 806.40835 288.6
[M]- 806.40945 288.6
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.