CID 384901

Nsc675589

Structural Information

Molecular Formula
C22H25NO5S
SMILES
CC(C)(C)OC(=O)NC(CSCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C22H25NO5S/c1-22(2,3)28-21(27)23-18(20(25)26)14-29-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)
InChIKey
JEFUTBWRCLLDDI-UHFFFAOYSA-N
Compound name
3-[(4-benzoylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.14536 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15264 199.6
[M+Na]+ 438.13458 201.5
[M-H]- 414.13808 203.6
[M+NH4]+ 433.17918 208.4
[M+K]+ 454.10852 198.2
[M+H-H2O]+ 398.14262 191.1
[M+HCOO]- 460.14356 211.5
[M+CH3COO]- 474.15921 222.9
[M+Na-2H]- 436.12003 197.6
[M]+ 415.14481 203.2
[M]- 415.14591 203.2
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.