PubChemLite - Bx-528 (C23H33N2O6PS)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)P(=O)(C[C@@H](C2=CC=CC(=C2)CN)C(=O)O)O

InChI

InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1

InChIKey

WFFOOKSVFDUPDH-FCHUYYIVSA-N

Compound name

(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic 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]+	497.18698	214.2
[M+Na]+	519.16892	212.9
[M-H]-	495.17242	214.5
[M+NH4]+	514.21352	218.4
[M+K]+	535.14286	209.9
[M+H-H2O]+	479.17696	203.1
[M+HCOO]-	541.17790	228.6
[M+CH3COO]-	555.19355	239.2
[M+Na-2H]-	517.15437	210.1
[M]+	496.17915	215.3
[M]-	496.18025	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.18698

214.2

[M+Na]+

519.16892

212.9

[M-H]-

495.17242

214.5

[M+NH4]+

514.21352

218.4

[M+K]+

535.14286

209.9

[M+H-H2O]+

479.17696

203.1

[M+HCOO]-

541.17790

228.6

[M+CH3COO]-

555.19355

239.2

[M+Na-2H]-

517.15437

210.1

[M]+

496.17915

215.3

[M]-

496.18025

215.3

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

Bx-528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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