CID 9939040

Unii-g9bl4978mz

Structural Information

Molecular Formula
C27H25Cl2F6N3O3
SMILES
CN([C@H](CC1=CC(=C(C=C1)Cl)Cl)/C=C/C(=O)N[C@@H]2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1
InChIKey
BHCJHYIMNHXLOM-WVDRJWPYSA-N
Compound name
N-[(E,2R)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

128
Patents

623.11774 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.12502 210.5
[M+Na]+ 646.10696 212.0
[M+NH4]+ 641.15156 209.5
[M+K]+ 662.08090 210.0
[M-H]- 622.11046 205.4
[M+Na-2H]- 644.09241 210.1
[M]+ 623.11719 208.9
[M]- 623.11829 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe