PubChemLite - (3s)-tert-butyl3-(tert-butyldimethylsilyloxy)-5-[(2s,6r)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentanoate (C25H47BO5Si)

Structural Information

Molecular Formula

SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)CC[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C

InChI

InChI=1S/C25H47BO5Si/c1-22(2,3)28-21(27)16-18(30-32(10,11)23(4,5)6)12-13-26-29-20-15-17-14-19(24(17,7)8)25(20,9)31-26/h17-20H,12-16H2,1-11H3/t17-,18-,19-,20+,25-/m0/s1

InChIKey

CUJFFEOHXZUPSE-UDYZQQPESA-N

Compound name

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentanoate

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]+	467.33586	228.1
[M+Na]+	489.31780	227.6
[M-H]-	465.32130	228.4
[M+NH4]+	484.36240	238.2
[M+K]+	505.29174	231.9
[M+H-H2O]+	449.32584	221.8
[M+HCOO]-	511.32678	227.5
[M+CH3COO]-	525.34243	241.5
[M+Na-2H]-	487.30325	231.7
[M]+	466.32803	246.3
[M]-	466.32913	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.33586

228.1

[M+Na]+

489.31780

227.6

[M-H]-

465.32130

228.4

[M+NH4]+

484.36240

238.2

[M+K]+

505.29174

231.9

[M+H-H2O]+

449.32584

221.8

[M+HCOO]-

511.32678

227.5

[M+CH3COO]-

525.34243

241.5

[M+Na-2H]-

487.30325

231.7

[M]+

466.32803

246.3

[M]-

466.32913

246.3

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

(3s)-tert-butyl3-(tert-butyldimethylsilyloxy)-5-[(2s,6r)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe