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 219.8
[M+Na]+ 511.33942 224.7
[M-H]- 487.34292 218.3
[M+NH4]+ 506.38402 239.7
[M+K]+ 527.31336 219.3
[M+H-H2O]+ 471.34746 212.1
[M+HCOO]- 533.34840 214.4
[M+CH3COO]- 547.36405 237.5
[M+Na-2H]- 509.32487 219.8
[M]+ 488.34965 212.8
[M]- 488.35075 212.8
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.