CID 508966

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

Structural Information

Molecular Formula
C23H26Cl2FN3O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)F)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H26Cl2FN3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(24)20(25)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(26)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKey
QHPSOHVYQZHPSC-NQIIRXRSSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)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

529.1005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.10778 219.5
[M+Na]+ 552.08972 224.1
[M-H]- 528.09322 225.9
[M+NH4]+ 547.13432 226.7
[M+K]+ 568.06366 217.3
[M+H-H2O]+ 512.09776 211.5
[M+HCOO]- 574.09870 222.5
[M+CH3COO]- 588.11435 242.8
[M+Na-2H]- 550.07517 214.6
[M]+ 529.09995 223.6
[M]- 529.10105 223.6
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.