CID 131752021

Liquiridiolic acid

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C
InChI
InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1
InChIKey
ZXWLSOQCDSAYHO-DKLPYYDQSA-N
Compound name
(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 215.3
[M+Na]+ 511.33942 220.6
[M+NH4]+ 506.38402 229.5
[M+K]+ 527.31336 205.2
[M-H]- 487.34292 215.6
[M+Na-2H]- 509.32487 218.3
[M]+ 488.34965 216.8
[M]- 488.35075 216.8
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.