CID 122024

Ici 200355

Structural Information

Molecular Formula
C30H34BrF3N4O7S
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F)NC(=O)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C30H34BrF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23?,24-/m0/s1
InChIKey
UUWIYANOKPHUQZ-OTKIHZFJSA-N
Compound name
4-N-(4-bromophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

23
Patents

730.12836 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.13564 243.7
[M+Na]+ 753.11758 242.7
[M-H]- 729.12108 248.1
[M+NH4]+ 748.16218 243.5
[M+K]+ 769.09152 234.1
[M+H-H2O]+ 713.12562 238.6
[M+HCOO]- 775.12656 244.6
[M+CH3COO]- 789.14221 276.1
[M+Na-2H]- 751.10303 237.8
[M]+ 730.12781 258.6
[M]- 730.12891 258.6
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