CID 9911502

478644-12-1

Structural Information

Molecular Formula
C17H22ClN3O5S2
SMILES
C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/C3=CC=C(S3)Cl
InChI
InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
InChIKey
ACEFOQMQINFMRW-DYCFVMESSA-N
Compound name
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

84
Patents

447.06894 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.07622 198.9
[M+Na]+ 470.05816 204.3
[M+NH4]+ 465.10276 203.0
[M+K]+ 486.03210 201.3
[M-H]- 446.06166 200.4
[M+Na-2H]- 468.04361 199.5
[M]+ 447.06839 200.6
[M]- 447.06949 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe