PubChemLite - Smilagenin (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1

InChI

InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey

GMBQZIIUCVWOCD-UQHLGXRBSA-N

Compound name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol

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]+	417.33632	205.7
[M+Na]+	439.31826	208.9
[M-H]-	415.32176	211.2
[M+NH4]+	434.36286	225.9
[M+K]+	455.29220	203.3
[M+H-H2O]+	399.32630	198.4
[M+HCOO]-	461.32724	204.7
[M+CH3COO]-	475.34289	211.4
[M+Na-2H]-	437.30371	200.0
[M]+	416.32849	195.7
[M]-	416.32959	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

205.7

[M+Na]+

439.31826

208.9

[M-H]-

415.32176

211.2

[M+NH4]+

434.36286

225.9

[M+K]+

455.29220

203.3

[M+H-H2O]+

399.32630

198.4

[M+HCOO]-

461.32724

204.7

[M+CH3COO]-

475.34289

211.4

[M+Na-2H]-

437.30371

200.0

[M]+

416.32849

195.7

[M]-

416.32959

195.7

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

Smilagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe