CID 508177

Chembl321533

Structural Information

Molecular Formula
C39H42F2N4O7
SMILES
CC(C)(C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC(F)F)C(=O)NCCC2=CC=C(C=C2)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C39H42F2N4O7/c1-39(2,3)38(50)45-22-27(52-33-20-29(24-8-6-5-7-9-24)43-30-18-26(51-4)14-15-28(30)33)19-32(45)36(47)44-31(21-34(40)41)35(46)42-17-16-23-10-12-25(13-11-23)37(48)49/h5-15,18,20,27,31-32,34H,16-17,19,21-22H2,1-4H3,(H,42,46)(H,44,47)(H,48,49)/t27-,31?,32+/m1/s1
InChIKey
WVCFLTSGBWSZER-NZFOUTAESA-N
Compound name
4-[2-[[2-[[(2S,4R)-1-(2,2-dimethylpropanoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.3022 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.30948 264.6
[M+Na]+ 739.29142 261.7
[M-H]- 715.29492 270.1
[M+NH4]+ 734.33602 259.1
[M+K]+ 755.26536 259.7
[M+H-H2O]+ 699.29946 251.2
[M+HCOO]- 761.30040 270.2
[M+CH3COO]- 775.31605 285.6
[M+Na-2H]- 737.27687 256.7
[M]+ 716.30165 264.3
[M]- 716.30275 264.3
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.