CID 508939

2-amino-n-[(1s)-1-[[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]-5-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C24H27Cl2F3N4O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)C(F)(F)F)N
InChI
InChI=1S/C24H27Cl2F3N4O4S/c1-38(36,37)9-7-21(32-22(34)17-11-15(24(27,28)29)3-5-20(17)30)23(35)31-16-6-8-33(13-16)12-14-2-4-18(25)19(26)10-14/h2-5,10-11,16,21H,6-9,12-13,30H2,1H3,(H,31,35)(H,32,34)/t16-,21+/m1/s1
InChIKey
MLHOXPVUMYKTDD-IERDGZPVSA-N
Compound name
2-amino-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1082 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.11548 229.9
[M+Na]+ 617.09742 234.0
[M-H]- 593.10092 233.4
[M+NH4]+ 612.14202 234.1
[M+K]+ 633.07136 227.2
[M+H-H2O]+ 577.10546 220.6
[M+HCOO]- 639.10640 229.5
[M+CH3COO]- 653.12205 256.5
[M+Na-2H]- 615.08287 224.8
[M]+ 594.10765 230.6
[M]- 594.10875 230.6
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.