CID 5495872

Benzamide, n-[(1s)-2-[[(3r)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-1-methyl-2-oxoethyl]-3-nitro-

Structural Information

Molecular Formula
C21H23ClN4O4
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)Cl)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H23ClN4O4/c1-14(23-21(28)16-3-2-4-19(11-16)26(29)30)20(27)24-18-9-10-25(13-18)12-15-5-7-17(22)8-6-15/h2-8,11,14,18H,9-10,12-13H2,1H3,(H,23,28)(H,24,27)/t14-,18+/m0/s1
InChIKey
LWDCKZZUDHLXTD-KBXCAEBGSA-N
Compound name
N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14078 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14806 201.2
[M+Na]+ 453.13000 202.3
[M-H]- 429.13350 208.5
[M+NH4]+ 448.17460 209.5
[M+K]+ 469.10394 193.6
[M+H-H2O]+ 413.13804 196.3
[M+HCOO]- 475.13898 217.2
[M+CH3COO]- 489.15463 223.6
[M+Na-2H]- 451.11545 200.7
[M]+ 430.14023 198.6
[M]- 430.14133 198.6
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.