CID 139595535

Ns00095067

Structural Information

Molecular Formula

C₂₄H₄₅NO₅S

SMILES

CCCCCCCCCCCCCCCCCCN1C(=O)C(C(C1=O)S(=O)(=O)O)CC

InChI

InChI=1S/C24H45NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(26)21(4-2)22(24(25)27)31(28,29)30/h21-22H,3-20H2,1-2H3,(H,28,29,30)

InChIKey

JBOCROSIUDJYPH-UHFFFAOYSA-N

Compound name

4-ethyl-1-octadecyl-2,5-dioxopyrrolidine-3-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 459.30185 Da
Monoisotopic Mass: 8.5
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]+	460.309126	215.8
[M+Na]+	482.291068	218.4
[M-H]-	458.294574	214.4
[M+NH4]+	477.335673	225.2
[M+K]+	498.265008	212.5
[M+H-H2O]+	442.299110	208.7
[M+HCOO]-	504.300051	225.4
[M+CH3COO]-	518.315701	232.5
[M+Na-2H]-	480.276516	208.4
[M]+	459.30130142	225.3
[M]-	459.30239858	225.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.