PubChemLite - 1613269-49-0 (C24H34BClO5)

Structural Information

Molecular Formula

SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](CC4=C(C(=CC=C4)C(=O)OC(C)(C)C)OC)Cl

InChI

InChI=1S/C24H34BClO5/c1-22(2,3)29-21(27)16-10-8-9-14(20(16)28-7)11-19(26)25-30-18-13-15-12-17(23(15,4)5)24(18,6)31-25/h8-10,15,17-19H,11-13H2,1-7H3/t15-,17-,18+,19+,24-/m0/s1

InChIKey

WLZLGMWDBYGQHC-TVDWODSISA-N

Compound name

tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

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]+	449.22606	211.3
[M+Na]+	471.20800	215.2
[M-H]-	447.21150	216.2
[M+NH4]+	466.25260	222.6
[M+K]+	487.18194	217.1
[M+H-H2O]+	431.21604	203.0
[M+HCOO]-	493.21698	212.1
[M+CH3COO]-	507.23263	237.3
[M+Na-2H]-	469.19345	213.4
[M]+	448.21823	230.5
[M]-	448.21933	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.22606

211.3

[M+Na]+

471.20800

215.2

[M-H]-

447.21150

216.2

[M+NH4]+

466.25260

222.6

[M+K]+

487.18194

217.1

[M+H-H2O]+

431.21604

203.0

[M+HCOO]-

493.21698

212.1

[M+CH3COO]-

507.23263

237.3

[M+Na-2H]-

469.19345

213.4

[M]+

448.21823

230.5

[M]-

448.21933

230.5

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

1613269-49-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe