CID 508967

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

Structural Information

Molecular Formula
C23H25Cl2F2N3O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)F)F)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H25Cl2F2N3O4S/c1-35(33,34)9-7-21(29-22(31)15-3-4-17(24)18(25)11-15)23(32)28-16-6-8-30(13-16)12-14-2-5-19(26)20(27)10-14/h2-5,10-11,16,21H,6-9,12-13H2,1H3,(H,28,32)(H,29,31)/t16-,21+/m1/s1
InChIKey
BEWWYFFCWBUGFE-IERDGZPVSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)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

547.09106 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.09834 221.2
[M+Na]+ 570.08028 226.5
[M-H]- 546.08378 226.5
[M+NH4]+ 565.12488 227.8
[M+K]+ 586.05422 219.4
[M+H-H2O]+ 530.08832 212.5
[M+HCOO]- 592.08926 223.1
[M+CH3COO]- 606.10491 246.6
[M+Na-2H]- 568.06573 215.3
[M]+ 547.09051 224.7
[M]- 547.09161 224.7
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.