PubChemLite - Indicine n-oxide (C15H25NO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

InChI

InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1

InChIKey

DNAWGBOKUFFVMB-PZIGJSDBSA-N

Compound name

[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-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]+	316.17546	174.1
[M+Na]+	338.15740	177.6
[M-H]-	314.16090	171.6
[M+NH4]+	333.20200	190.7
[M+K]+	354.13134	171.1
[M+H-H2O]+	298.16544	175.8
[M+HCOO]-	360.16638	184.9
[M+CH3COO]-	374.18203	187.6
[M+Na-2H]-	336.14285	175.6
[M]+	315.16763	170.5
[M]-	315.16873	170.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.17546

174.1

[M+Na]+

338.15740

177.6

[M-H]-

314.16090

171.6

[M+NH4]+

333.20200

190.7

[M+K]+

354.13134

171.1

[M+H-H2O]+

298.16544

175.8

[M+HCOO]-

360.16638

184.9

[M+CH3COO]-

374.18203

187.6

[M+Na-2H]-

336.14285

175.6

[M]+

315.16763

170.5

[M]-

315.16873

170.5

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

Indicine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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