PubChemLite - (+)-9-(1s, 2s-pseudoephedrinyl)-(10r)-(trimethylsilyl)-9-borabicyclo[3.3.2]decane (C22H38BNOSi)

Structural Information

Molecular Formula

SMILES

B1([C@H](C2CCCC1CCC2)[Si](C)(C)C)O[C@@H](C3=CC=CC=C3)[C@H](C)NC

InChI

InChI=1S/C22H38BNOSi/c1-17(24-2)21(18-11-7-6-8-12-18)25-23-20-15-9-13-19(14-10-16-20)22(23)26(3,4)5/h6-8,11-12,17,19-22,24H,9-10,13-16H2,1-5H3/t17-,19?,20?,21+,22-/m0/s1

InChIKey

ZOZYQBFBLCMBTA-JRPFUZFTSA-N

Compound name

(1S,2S)-N-methyl-1-phenyl-1-[[(10R)-10-trimethylsilyl-9-borabicyclo[3.3.2]decan-9-yl]oxy]propan-2-amine

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]+	372.28888	189.7
[M+Na]+	394.27082	191.6
[M-H]-	370.27432	195.4
[M+NH4]+	389.31542	202.3
[M+K]+	410.24476	192.1
[M+H-H2O]+	354.27886	187.1
[M+HCOO]-	416.27980	200.0
[M+CH3COO]-	430.29545	226.7
[M+Na-2H]-	392.25627	189.9
[M]+	371.28105	183.7
[M]-	371.28215	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.28888

189.7

[M+Na]+

394.27082

191.6

[M-H]-

370.27432

195.4

[M+NH4]+

389.31542

202.3

[M+K]+

410.24476

192.1

[M+H-H2O]+

354.27886

187.1

[M+HCOO]-

416.27980

200.0

[M+CH3COO]-

430.29545

226.7

[M+Na-2H]-

392.25627

189.9

[M]+

371.28105

183.7

[M]-

371.28215

183.7

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

(+)-9-(1s, 2s-pseudoephedrinyl)-(10r)-(trimethylsilyl)-9-borabicyclo[3.3.2]decane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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