CID 508178

Chembl328782

Structural Information

Molecular Formula
C36H34F4N4O7
SMILES
CC(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C36H34F4N4O7/c1-19(45)44-18-23(51-32-16-28(20-6-4-3-5-7-20)42-29-14-22(50-2)8-9-25(29)32)15-31(44)35(47)43-30(17-33(39)40)34(46)41-11-10-24-26(37)12-21(36(48)49)13-27(24)38/h3-9,12-14,16,23,30-31,33H,10-11,15,17-18H2,1-2H3,(H,41,46)(H,43,47)(H,48,49)/t23-,30?,31+/m1/s1
InChIKey
YXVHVOBHAQENGH-QMZFPJMUSA-N
Compound name
4-[2-[[2-[[(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.2364 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.24368 262.0
[M+Na]+ 733.22562 262.1
[M-H]- 709.22912 265.8
[M+NH4]+ 728.27022 257.1
[M+K]+ 749.19956 258.6
[M+H-H2O]+ 693.23366 246.7
[M+HCOO]- 755.23460 268.0
[M+CH3COO]- 769.25025 285.3
[M+Na-2H]- 731.21107 251.0
[M]+ 710.23585 260.4
[M]- 710.23695 260.4
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.