CID 452865

11,13diene-20ch2oh-glycyrrhizin

Structural Information

Molecular Formula
C42H68O12
SMILES
C[C@]12CC[C@](CC1=C3C=CC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)CO
InChI
InChI=1S/C42H68O12/c1-37(2)26-10-13-42(7)27(9-8-22-23-18-38(3,21-45)14-15-39(23,4)16-17-41(22,42)6)40(26,5)12-11-28(37)53-36-34(32(49)30(47)25(20-44)52-36)54-35-33(50)31(48)29(46)24(19-43)51-35/h8-9,24-36,43-50H,10-21H2,1-7H3/t24-,25-,26+,27?,28+,29-,30-,31+,32+,33-,34-,35+,36-,38+,39-,40+,41-,42-/m1/s1
InChIKey
VTBCKLZGHRRDFA-ARLZBQDQSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-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
1
Annotation Hits

1
References

0
Patents

764.47107 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.47835 275.5
[M+Na]+ 787.46029 279.1
[M-H]- 763.46379 269.8
[M+NH4]+ 782.50489 275.6
[M+K]+ 803.43423 268.4
[M+H-H2O]+ 747.46833 266.1
[M+HCOO]- 809.46927 276.9
[M+CH3COO]- 823.48492 280.0
[M+Na-2H]- 785.44574 298.0
[M]+ 764.47052 279.4
[M]- 764.47162 279.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.