CID 3069518

Methyl o-(2-thenoylmercaptopropionylglycyloxy)benzoate

Structural Information

Molecular Formula
C18H17NO6S2
SMILES
CC(C(=O)NCC(=O)OC1=CC=CC=C1C(=O)OC)SC(=O)C2=CC=CS2
InChI
InChI=1S/C18H17NO6S2/c1-11(27-18(23)14-8-5-9-26-14)16(21)19-10-15(20)25-13-7-4-3-6-12(13)17(22)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKey
RIJBKMCYKHLWRV-UHFFFAOYSA-N
Compound name
methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.04974 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.05702 196.3
[M+Na]+ 430.03896 199.7
[M-H]- 406.04246 202.0
[M+NH4]+ 425.08356 208.0
[M+K]+ 446.01290 196.7
[M+H-H2O]+ 390.04700 188.8
[M+HCOO]- 452.04794 207.0
[M+CH3COO]- 466.06359 218.5
[M+Na-2H]- 428.02441 191.7
[M]+ 407.04919 202.7
[M]- 407.05029 202.7
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