PubChemLite - Tomatidine (C27H45NO2)

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)NC1

InChI

InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

InChIKey

XYNPYHXGMWJBLV-VXPJTDKGSA-N

Compound name

(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-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]+	416.35231	209.1
[M+Na]+	438.33425	211.8
[M-H]-	414.33775	211.4
[M+NH4]+	433.37885	228.7
[M+K]+	454.30819	204.0
[M+H-H2O]+	398.34229	200.5
[M+HCOO]-	460.34323	206.2
[M+CH3COO]-	474.35888	213.4
[M+Na-2H]-	436.31970	201.8
[M]+	415.34448	196.0
[M]-	415.34558	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.35231

209.1

[M+Na]+

438.33425

211.8

[M-H]-

414.33775

211.4

[M+NH4]+

433.37885

228.7

[M+K]+

454.30819

204.0

[M+H-H2O]+

398.34229

200.5

[M+HCOO]-

460.34323

206.2

[M+CH3COO]-

474.35888

213.4

[M+Na-2H]-

436.31970

201.8

[M]+

415.34448

196.0

[M]-

415.34558

196.0

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

Tomatidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe