CID 508790

2-pyrrolidinecarboxamide, n-[[1-[(4-chlorophenyl)methyl]-4-piperidinyl]methyl]-1-[(5-nitro-3-thienyl)carbonyl]-

Structural Information

Molecular Formula
C23H27ClN4O4S
SMILES
C1CC(N(C1)C(=O)C2=CSC(=C2)[N+](=O)[O-])C(=O)NCC3CCN(CC3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H27ClN4O4S/c24-19-5-3-17(4-6-19)14-26-10-7-16(8-11-26)13-25-22(29)20-2-1-9-27(20)23(30)18-12-21(28(31)32)33-15-18/h3-6,12,15-16,20H,1-2,7-11,13-14H2,(H,25,29)
InChIKey
MQSRIWFWWPMPLT-UHFFFAOYSA-N
Compound name
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(5-nitrothiophene-3-carbonyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.14417 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.15145 217.0
[M+Na]+ 513.13339 217.2
[M-H]- 489.13689 226.0
[M+NH4]+ 508.17799 224.1
[M+K]+ 529.10733 207.8
[M+H-H2O]+ 473.14143 212.4
[M+HCOO]- 535.14237 224.0
[M+CH3COO]- 549.15802 228.2
[M+Na-2H]- 511.11884 211.5
[M]+ 490.14362 213.4
[M]- 490.14472 213.4
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.