CID 508975

Benzamide, n-[(1s)-1-[[[(3r)-1-[(3,4-dichlorophenyl)methyl]-3-pyrrolidinyl]amino]carbonyl]-3-(methylsulfonyl)propyl]-4-methyl-

Structural Information

Molecular Formula
C24H29Cl2N3O4S
SMILES
CC1=CC=C(C=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N[C@@H]2CCN(C2)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H29Cl2N3O4S/c1-16-3-6-18(7-4-16)23(30)28-22(10-12-34(2,32)33)24(31)27-19-9-11-29(15-19)14-17-5-8-20(25)21(26)13-17/h3-8,13,19,22H,9-12,14-15H2,1-2H3,(H,27,31)(H,28,30)/t19-,22+/m1/s1
InChIKey
SIUVIBRDFBQJHS-KNQAVFIVSA-N
Compound name
N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1256 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.13288 222.3
[M+Na]+ 548.11482 226.3
[M-H]- 524.11832 229.9
[M+NH4]+ 543.15942 229.7
[M+K]+ 564.08876 219.8
[M+H-H2O]+ 508.12286 215.0
[M+HCOO]- 570.12380 225.9
[M+CH3COO]- 584.13945 243.2
[M+Na-2H]- 546.10027 217.4
[M]+ 525.12505 227.5
[M]- 525.12615 227.5
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.