Rinderine (C15H25NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O

InChI

InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1

InChIKey

SFVVQRJOGUKCEG-ZRQNBYAXSA-N

Compound name

[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

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]+	300.180556	173.3
[M+Na]+	322.162498	176.8
[M-H]-	298.166004	171.9
[M+NH4]+	317.207103	189.5
[M+K]+	338.136438	175.5
[M+H-H2O]+	282.170540	168.8
[M+HCOO]-	344.171481	184.9
[M+CH3COO]-	358.187131	197.3
[M+Na-2H]-	320.147946	170.1
[M]+	299.17273142	172.5
[M]-	299.17382858	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.180556

173.3

[M+Na]+

322.162498

176.8

[M-H]-

298.166004

171.9

[M+NH4]+

317.207103

189.5

[M+K]+

338.136438

175.5

[M+H-H2O]+

282.170540

168.8

[M+HCOO]-

344.171481

184.9

[M+CH3COO]-

358.187131

197.3

[M+Na-2H]-

320.147946

170.1

[M]+

299.17273142

172.5

[M]-

299.17382858

172.5

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

Rinderine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe