CID 516217

Chembl176571

Structural Information

Molecular Formula
C38H51FN4O3
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=C(C=C5)OC6CCC6
InChI
InChI=1S/C38H51FN4O3/c1-4-26(3)37(38(44)45)42-24-30(35(25-42)29-8-6-9-31(39)21-29)23-41-18-16-28(17-19-41)36-22-32(40-43(36)5-2)20-27-12-14-34(15-13-27)46-33-10-7-11-33/h6,8-9,12-15,21-22,26,28,30,33,35,37H,4-5,7,10-11,16-20,23-25H2,1-3H3,(H,44,45)/t26-,30-,35+,37+/m0/s1
InChIKey
ICFBKVPIXDVRSY-VZQWUQQYSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-cyclobutyloxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.39453 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.40181 253.7
[M+Na]+ 653.38375 249.8
[M-H]- 629.38725 261.6
[M+NH4]+ 648.42835 244.7
[M+K]+ 669.35769 246.1
[M+H-H2O]+ 613.39179 233.7
[M+HCOO]- 675.39273 255.8
[M+CH3COO]- 689.40838 266.6
[M+Na-2H]- 651.36920 236.2
[M]+ 630.39398 256.2
[M]- 630.39508 256.2
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.