PubChemLite - 1155425-58-3 (C18H23BO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H23BO5/c1-17(2)10-8-13(17)18(3)14(9-10)23-19(24-18)12-7-5-6-11(16(20)21)15(12)22-4/h5-7,10,13-14H,8-9H2,1-4H3,(H,20,21)/t10-,13-,14+,18-/m0/s1

InChIKey

FKIKOMSSIGWQQZ-UZXXROKESA-N

Compound name

2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid

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]+	331.17113	177.8
[M+Na]+	353.15307	183.1
[M-H]-	329.15657	182.6
[M+NH4]+	348.19767	192.2
[M+K]+	369.12701	185.6
[M+H-H2O]+	313.16111	168.6
[M+HCOO]-	375.16205	185.9
[M+CH3COO]-	389.17770	215.2
[M+Na-2H]-	351.13852	182.7
[M]+	330.16330	192.8
[M]-	330.16440	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.17113

177.8

[M+Na]+

353.15307

183.1

[M-H]-

329.15657

182.6

[M+NH4]+

348.19767

192.2

[M+K]+

369.12701

185.6

[M+H-H2O]+

313.16111

168.6

[M+HCOO]-

375.16205

185.9

[M+CH3COO]-

389.17770

215.2

[M+Na-2H]-

351.13852

182.7

[M]+

330.16330

192.8

[M]-

330.16440

192.8

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

1155425-58-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe