PubChemLite - 1681053-97-3 (C32H54BNO6SSi)

Structural Information

Molecular Formula

SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)NC(=O)CC4=CC=CS4

InChI

InChI=1S/C32H54BNO6SSi/c1-29(2,3)37-28(36)19-22(39-42(10,11)30(4,5)6)14-15-26(34-27(35)20-23-13-12-16-41-23)33-38-25-18-21-17-24(31(21,7)8)32(25,9)40-33/h12-13,16,21-22,24-26H,14-15,17-20H2,1-11H3,(H,34,35)/t21-,22-,24-,25+,26-,32-/m0/s1

InChIKey

IOKITOZSESQFRB-WWZRZJFVSA-N

Compound name

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

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]+	620.36068	241.6
[M+Na]+	642.34262	237.6
[M+NH4]+	637.38722	244.0
[M+K]+	658.31656	236.5
[M-H]-	618.34612	236.8
[M+Na-2H]-	640.32807	235.0
[M]+	619.35285	239.0
[M]-	619.35395	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.36068

241.6

[M+Na]+

642.34262

237.6

[M+NH4]+

637.38722

244.0

[M+K]+

658.31656

236.5

[M-H]-

618.34612

236.8

[M+Na-2H]-

640.32807

235.0

[M]+

619.35285

239.0

[M]-

619.35395

239.0

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

1681053-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe