Supinine (C15H25NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O

InChI

InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1

InChIKey

DRVWTOSBCBKXOR-ZLDLUXBVSA-N

Compound name

[(8S)-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]+	284.185616	171.3
[M+Na]+	306.167558	174.7
[M-H]-	282.171064	171.0
[M+NH4]+	301.212163	188.7
[M+K]+	322.141498	173.4
[M+H-H2O]+	266.175600	166.3
[M+HCOO]-	328.176541	184.3
[M+CH3COO]-	342.192191	196.1
[M+Na-2H]-	304.153006	168.8
[M]+	283.17779142	170.5
[M]-	283.17888858	170.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

284.185616

171.3

[M+Na]+

306.167558

174.7

[M-H]-

282.171064

171.0

[M+NH4]+

301.212163

188.7

[M+K]+

322.141498

173.4

[M+H-H2O]+

266.175600

166.3

[M+HCOO]-

328.176541

184.3

[M+CH3COO]-

342.192191

196.1

[M+Na-2H]-

304.153006

168.8

[M]+

283.17779142

170.5

[M]-

283.17888858

170.5

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

Supinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe