PubChemLite - En300-37297093 (C20H30BNO5)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)[C@H](COC3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C20H30BNO5/c1-18(2,3)25-17(23)22-16-12-24-11-13-10-14(8-9-15(13)16)21-26-19(4,5)20(6,7)27-21/h8-10,16H,11-12H2,1-7H3,(H,22,23)/t16-/m0/s1

InChIKey

OUWYDYSSLGYIAU-INIZCTEOSA-N

Compound name

tert-butyl N-[(4R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isochromen-4-yl]carbamate

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]+	376.22898	187.6
[M+Na]+	398.21092	193.9
[M-H]-	374.21442	196.8
[M+NH4]+	393.25552	202.8
[M+K]+	414.18486	195.7
[M+H-H2O]+	358.21896	183.0
[M+HCOO]-	420.21990	201.2
[M+CH3COO]-	434.23555	220.2
[M+Na-2H]-	396.19637	192.3
[M]+	375.22115	191.9
[M]-	375.22225	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.22898

187.6

[M+Na]+

398.21092

193.9

[M-H]-

374.21442

196.8

[M+NH4]+

393.25552

202.8

[M+K]+

414.18486

195.7

[M+H-H2O]+

358.21896

183.0

[M+HCOO]-

420.21990

201.2

[M+CH3COO]-

434.23555

220.2

[M+Na-2H]-

396.19637

192.3

[M]+

375.22115

191.9

[M]-

375.22225

191.9

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

En300-37297093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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