CID 508934

3,4-dichloro-n-[(1s)-1-[[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide

Structural Information

Molecular Formula
C23H25Cl4N3O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H25Cl4N3O4S/c1-35(33,34)9-7-21(29-22(31)15-3-5-18(25)20(27)11-15)23(32)28-16-6-8-30(13-16)12-14-2-4-17(24)19(26)10-14/h2-5,10-11,16,21H,6-9,12-13H2,1H3,(H,28,32)(H,29,31)/t16-,21+/m1/s1
InChIKey
MRLNXGHRSJJREM-IERDGZPVSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.032 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.03928 226.2
[M+Na]+ 602.02122 230.7
[M-H]- 578.02472 231.6
[M+NH4]+ 597.06582 232.0
[M+K]+ 617.99516 224.7
[M+H-H2O]+ 562.02926 220.6
[M+HCOO]- 624.03020 219.9
[M+CH3COO]- 638.04585 248.4
[M+Na-2H]- 600.00667 219.5
[M]+ 579.03145 231.2
[M]- 579.03255 231.2
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.