CID 481617

Chembl62621

Structural Information

Molecular Formula
C25H30N2O5S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N2CCC(=O)[C@@H]2SC3=CC=CC=C3
InChI
InChI=1S/C25H30N2O5S/c1-25(2,3)32-24(30)26-20(16-17-10-12-18(31-4)13-11-17)22(29)27-15-14-21(28)23(27)33-19-8-6-5-7-9-19/h5-13,20,23H,14-16H2,1-4H3,(H,26,30)/t20-,23-/m0/s1
InChIKey
NIFXWGVZTBUVKL-REWPJTCUSA-N
Compound name
tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.18753 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.19481 214.8
[M+Na]+ 493.17675 217.2
[M-H]- 469.18025 222.4
[M+NH4]+ 488.22135 222.9
[M+K]+ 509.15069 214.0
[M+H-H2O]+ 453.18479 205.9
[M+HCOO]- 515.18573 226.5
[M+CH3COO]- 529.20138 234.1
[M+Na-2H]- 491.16220 210.4
[M]+ 470.18698 218.8
[M]- 470.18808 218.8
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.