CID 13833781

Prazerigenin a

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1
InChI
InChI=1S/C27H42O4/c1-16-7-12-27(30-15-16)17(2)23-22(31-27)14-26(29)21-6-5-18-13-19(28)8-10-24(18,3)20(21)9-11-25(23,26)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17+,19+,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1
InChIKey
WWHAXDOZLPIUEY-SLPSHSHKSA-N
Compound name
(1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 206.4
[M+Na]+ 453.297538 211.5
[M-H]- 429.301044 211.5
[M+NH4]+ 448.342143 227.5
[M+K]+ 469.271478 206.0
[M+H-H2O]+ 413.305580 199.5
[M+HCOO]- 475.306521 205.6
[M+CH3COO]- 489.322171 212.6
[M+Na-2H]- 451.282986 203.3
[M]+ 430.30777142 198.7
[M]- 430.30886858 198.7
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.