CID 176535

Australigenin

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
XLHFBXMTUNORSV-XLVIIDFLSA-N
Compound name
(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

430.30832 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 207.4
[M+Na]+ 453.29754 211.2
[M-H]- 429.30104 211.9
[M+NH4]+ 448.34214 226.5
[M+K]+ 469.27148 205.1
[M+H-H2O]+ 413.30558 201.3
[M+HCOO]- 475.30652 205.2
[M+CH3COO]- 489.32217 212.8
[M+Na-2H]- 451.28299 201.7
[M]+ 430.30777 197.3
[M]- 430.30887 197.3
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.