CID 3069517

Butyl o-(2-thenoylmercaptopropionylglycyloxy)benzoate

Structural Information

Molecular Formula
C21H23NO6S2
SMILES
CCCCOC(=O)C1=CC=CC=C1OC(=O)CNC(=O)C(C)SC(=O)C2=CC=CS2
InChI
InChI=1S/C21H23NO6S2/c1-3-4-11-27-20(25)15-8-5-6-9-16(15)28-18(23)13-22-19(24)14(2)30-21(26)17-10-7-12-29-17/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,24)
InChIKey
UIELPGHVUXOOFM-UHFFFAOYSA-N
Compound name
butyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.09668 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10396 208.8
[M+Na]+ 472.08590 210.8
[M-H]- 448.08940 213.9
[M+NH4]+ 467.13050 218.8
[M+K]+ 488.05984 207.3
[M+H-H2O]+ 432.09394 200.8
[M+HCOO]- 494.09488 218.5
[M+CH3COO]- 508.11053 226.9
[M+Na-2H]- 470.07135 203.0
[M]+ 449.09613 216.2
[M]- 449.09723 216.2
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.