CID 131752468

3b,24-dihydroxy-11,13(18)-oleanadien-30,22b-olide

Structural Information

Molecular Formula
C30H44O4
SMILES
C[C@@]12CC[C@@]3(C(=C1C[C@@]4(C[C@H]2OC4=O)C)C=CC5[C@]3(CCC6[C@@]5(CC[C@@H]([C@]6(C)CO)O)C)C)C
InChI
InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20?,21?,22-,23+,25+,26+,27-,28+,29+,30+/m0/s1
InChIKey
RIARKSMMKCXBML-CTNZCSMESA-N
Compound name
(1R,2R,5S,6R,10S,11S,14S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracosa-16,18-dien-22-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.32397 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33125 212.4
[M+Na]+ 491.31319 220.1
[M-H]- 467.31669 214.1
[M+NH4]+ 486.35779 236.1
[M+K]+ 507.28713 213.0
[M+H-H2O]+ 451.32123 201.8
[M+HCOO]- 513.32217 209.9
[M+CH3COO]- 527.33782 217.9
[M+Na-2H]- 489.29864 213.6
[M]+ 468.32342 208.7
[M]- 468.32452 208.7
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.