CID 42627769

N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-d-tryptophan

Structural Information

Molecular Formula

SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N[C@H](CC2=CNC3=C2C=C(C=C3)C)C(=O)O

InChI

InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1

InChIKey

SFVPXERGVLDWIS-OAQYLSRUSA-N

Compound name

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 426.12494 Da
Monoisotopic Mass: 3.6
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]+	427.13222	214.6
[M+Na]+	449.11416	223.2
[M-H]-	425.11766	216.0
[M+NH4]+	444.15876	222.9
[M+K]+	465.08810	215.6
[M+H-H2O]+	409.12220	200.9
[M+HCOO]-	471.12314	222.1
[M+CH3COO]-	485.13879	225.2
[M+Na-2H]-	447.09961	212.4
[M]+	426.12439	213.0
[M]-	426.12549	213.0

Literature stripe

Patent stripe