CID 3069513

Propyl p-(2-thenoylmercaptopropionylglycyloxy)benzoate

Structural Information

Molecular Formula
C20H21NO6S2
SMILES
CCCOC(=O)C1=CC=C(C=C1)OC(=O)CNC(=O)C(C)SC(=O)C2=CC=CS2
InChI
InChI=1S/C20H21NO6S2/c1-3-10-26-19(24)14-6-8-15(9-7-14)27-17(22)12-21-18(23)13(2)29-20(25)16-5-4-11-28-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)
InChIKey
KBCNTWWBYSUFLJ-UHFFFAOYSA-N
Compound name
propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.08102 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.08830 198.2
[M+Na]+ 458.07024 203.7
[M+NH4]+ 453.11484 202.1
[M+K]+ 474.04418 198.9
[M-H]- 434.07374 198.4
[M+Na-2H]- 456.05569 200.4
[M]+ 435.08047 199.4
[M]- 435.08157 199.4
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.