CID 16122567

[(1s)-1-(5-chloro-1-benzothien-3-yl)-2-(2-naphthylamino)-2-oxoethyl]phosphonic acid

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](C3=CSC4=C3C=C(C=C4)Cl)P(=O)(O)O

InChI

InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1

InChIKey

HUJXISJLAPAFBO-IBGZPJMESA-N

Compound name

[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 16
Patents: 431.0148 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

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]+	432.02208	191.6
[M+Na]+	454.00402	199.5
[M-H]-	430.00752	197.2
[M+NH4]+	449.04862	205.2
[M+K]+	469.97796	193.6
[M+H-H2O]+	414.01206	184.0
[M+HCOO]-	476.01300	207.0
[M+CH3COO]-	490.02865	221.1
[M+Na-2H]-	451.98947	192.4
[M]+	431.01425	197.3
[M]-	431.01535	197.3

Literature stripe

Patent stripe