CID 508968

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

Structural Information

Molecular Formula
C27H29Cl2N3O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=CC3=CC=CC=C32)NC(=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C27H29Cl2N3O4S/c1-37(35,36)14-12-25(31-26(33)19-9-10-23(28)24(29)15-19)27(34)30-21-11-13-32(17-21)16-20-7-4-6-18-5-2-3-8-22(18)20/h2-10,15,21,25H,11-14,16-17H2,1H3,(H,30,34)(H,31,33)/t21-,25+/m1/s1
InChIKey
FRNPNBNFQFQURW-BWKNWUBXSA-N
Compound name
3,4-dichloro-N-[(2S)-4-methylsulfonyl-1-[[(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1256 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.13288 229.5
[M+Na]+ 584.11482 233.4
[M-H]- 560.11832 237.4
[M+NH4]+ 579.15942 236.1
[M+K]+ 600.08876 226.8
[M+H-H2O]+ 544.12286 222.0
[M+HCOO]- 606.12380 231.9
[M+CH3COO]- 620.13945 249.5
[M+Na-2H]- 582.10027 226.7
[M]+ 561.12505 235.0
[M]- 561.12615 235.0
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.