CID 508979

(2s)-n-[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfonyl-butanamide

Structural Information

Molecular Formula
C24H30Cl2N4O5S
SMILES
COC1=CC=C(C=C1)NC(=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/C24H30Cl2N4O5S/c1-35-19-6-4-17(5-7-19)28-24(32)29-22(10-12-36(2,33)34)23(31)27-18-9-11-30(15-18)14-16-3-8-20(25)21(26)13-16/h3-8,13,18,22H,9-12,14-15H2,1-2H3,(H,27,31)(H2,28,29,32)/t18-,22+/m1/s1
InChIKey
SVVKQNBWNSLLPP-GCJKJVERSA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1314 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.13868 227.1
[M+Na]+ 579.12062 229.9
[M-H]- 555.12412 234.6
[M+NH4]+ 574.16522 232.9
[M+K]+ 595.09456 224.5
[M+H-H2O]+ 539.12866 219.6
[M+HCOO]- 601.12960 232.0
[M+CH3COO]- 615.14525 249.9
[M+Na-2H]- 577.10607 223.8
[M]+ 556.13085 233.1
[M]- 556.13195 233.1
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.