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]+ 431.31560 206.4
[M+Na]+ 453.29754 211.5
[M-H]- 429.30104 211.5
[M+NH4]+ 448.34214 227.5
[M+K]+ 469.27148 206.0
[M+H-H2O]+ 413.30558 199.5
[M+HCOO]- 475.30652 205.6
[M+CH3COO]- 489.32217 212.6
[M+Na-2H]- 451.28299 203.3
[M]+ 430.30777 198.7
[M]- 430.30887 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.