CID 13743592

Ns00059747

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₅S

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CC(C[C@H]3C(=O)O)O

InChI

InChI=1S/C17H20N2O5S/c1-18(2)14-7-3-6-13-12(14)5-4-8-16(13)25(23,24)19-10-11(20)9-15(19)17(21)22/h3-8,11,15,20H,9-10H2,1-2H3,(H,21,22)/t11?,15-/m0/s1

InChIKey

KPMHEEJRFWEAKY-MHTVFEQDSA-N

Compound name

(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.10928 Da
Monoisotopic Mass: 1.6
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]+	365.116556	181.5
[M+Na]+	387.098498	187.9
[M-H]-	363.102004	186.7
[M+NH4]+	382.143103	194.8
[M+K]+	403.072438	184.8
[M+H-H2O]+	347.106540	175.2
[M+HCOO]-	409.107481	193.5
[M+CH3COO]-	423.123131	213.5
[M+Na-2H]-	385.083946	181.6
[M]+	364.10873142	183.9
[M]-	364.10982858	183.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.