CID 511152

Chembl339012

Structural Information

Molecular Formula
C31H39F3N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC(F)(F)F)C=O)OCC2=CC=CC=C2)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C31H39F3N6O6/c1-18(2)25(38-27(42)23-14-35-10-11-36-23)29(44)39-26(19(3)4)30(45)40-15-22(46-17-20-8-6-5-7-9-20)12-24(40)28(43)37-21(16-41)13-31(32,33)34/h5-11,14,16,18-19,21-22,24-26H,12-13,15,17H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)/t21?,22-,24+,25+,26+/m1/s1
InChIKey
MPOYXHXLFKBIAI-BTNFFQCKSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.2883 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.29558 243.3
[M+Na]+ 671.27752 238.9
[M-H]- 647.28102 244.0
[M+NH4]+ 666.32212 239.1
[M+K]+ 687.25146 238.6
[M+H-H2O]+ 631.28556 230.3
[M+HCOO]- 693.28650 249.4
[M+CH3COO]- 707.30215 275.0
[M+Na-2H]- 669.26297 234.7
[M]+ 648.28775 239.9
[M]- 648.28885 239.9
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

No patent data available for this compound.