CID 386362

Nsc678158

Structural Information

Molecular Formula
C20H21NO4S
SMILES
CSCCC(C(=O)O)NC(=O)CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H21NO4S/c1-26-12-11-17(20(24)25)21-18(22)13-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,22)(H,24,25)
InChIKey
MSLUEPNVDDGZPD-UHFFFAOYSA-N
Compound name
2-[[2-(4-benzoylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.11914 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12642 188.3
[M+Na]+ 394.10836 190.9
[M-H]- 370.11186 192.4
[M+NH4]+ 389.15296 198.8
[M+K]+ 410.08230 186.6
[M+H-H2O]+ 354.11640 179.7
[M+HCOO]- 416.11734 202.1
[M+CH3COO]- 430.13299 215.8
[M+Na-2H]- 392.09381 185.8
[M]+ 371.11859 190.4
[M]- 371.11969 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.