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 204.7
[M+Na]+ 458.07024 207.1
[M-H]- 434.07374 209.9
[M+NH4]+ 453.11484 215.3
[M+K]+ 474.04418 203.8
[M+H-H2O]+ 418.07828 196.9
[M+HCOO]- 480.07922 214.7
[M+CH3COO]- 494.09487 224.1
[M+Na-2H]- 456.05569 199.2
[M]+ 435.08047 211.7
[M]- 435.08157 211.7
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

patents stripe