PubChemLite - 2100290-85-3 (C23H32BNO6)

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)O)OC)NC(=O)CC

InChI

InChI=1S/C23H32BNO6/c1-6-19(26)25-18(10-13-8-7-9-15(21(27)28)20(13)29-5)24-30-17-12-14-11-16(22(14,2)3)23(17,4)31-24/h7-9,14,16-18H,6,10-12H2,1-5H3,(H,25,26)(H,27,28)/t14-,16-,17+,18-,23-/m0/s1

InChIKey

CIIFCZOAAZEPPH-KUFMKRIQSA-N

Compound name

2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]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]+	430.23955	211.5
[M+Na]+	452.22149	212.2
[M-H]-	428.22499	214.6
[M+NH4]+	447.26609	220.7
[M+K]+	468.19543	215.8
[M+H-H2O]+	412.22953	201.2
[M+HCOO]-	474.23047	216.4
[M+CH3COO]-	488.24612	237.0
[M+Na-2H]-	450.20694	212.0
[M]+	429.23172	226.5
[M]-	429.23282	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.23955

211.5

[M+Na]+

452.22149

212.2

[M-H]-

428.22499

214.6

[M+NH4]+

447.26609

220.7

[M+K]+

468.19543

215.8

[M+H-H2O]+

412.22953

201.2

[M+HCOO]-

474.23047

216.4

[M+CH3COO]-

488.24612

237.0

[M+Na-2H]-

450.20694

212.0

[M]+

429.23172

226.5

[M]-

429.23282

226.5

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

2100290-85-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe