Australigenin (C27H42O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	431.315596	207.4
[M+Na]+	453.297538	211.2
[M-H]-	429.301044	211.9
[M+NH4]+	448.342143	226.5
[M+K]+	469.271478	205.1
[M+H-H2O]+	413.305580	201.3
[M+HCOO]-	475.306521	205.2
[M+CH3COO]-	489.322171	212.8
[M+Na-2H]-	451.282986	201.7
[M]+	430.30777142	197.3
[M]-	430.30886858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

207.4

[M+Na]+

453.297538

211.2

[M-H]-

429.301044

211.9

[M+NH4]+

448.342143

226.5

[M+K]+

469.271478

205.1

[M+H-H2O]+

413.305580

201.3

[M+HCOO]-

475.306521

205.2

[M+CH3COO]-

489.322171

212.8

[M+Na-2H]-

451.282986

201.7

[M]+

430.30777142

197.3

[M]-

430.30886858

197.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Australigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe