CID 508173

Chembl94003

Structural Information

Molecular Formula
C36H44F2N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC(CC(F)F)C(=O)O)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H44F2N4O8/c1-35(2,3)30(41-34(47)50-36(4,5)6)32(44)42-19-22(16-27(42)31(43)40-26(33(45)46)18-29(37)38)49-28-17-24(20-11-9-8-10-12-20)39-25-15-21(48-7)13-14-23(25)28/h8-15,17,22,26-27,29-30H,16,18-19H2,1-7H3,(H,40,43)(H,41,47)(H,45,46)/t22-,26?,27?,30-/m1/s1
InChIKey
GMAGXLXHYHPQGA-VISSEJMTSA-N
Compound name
2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.31274 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.32002 257.5
[M+Na]+ 721.30196 254.3
[M-H]- 697.30546 260.3
[M+NH4]+ 716.34656 253.6
[M+K]+ 737.27590 255.4
[M+H-H2O]+ 681.31000 246.9
[M+HCOO]- 743.31094 261.1
[M+CH3COO]- 757.32659 282.0
[M+Na-2H]- 719.28741 251.1
[M]+ 698.31219 258.9
[M]- 698.31329 258.9
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.