CID 516219

Chembl176980

Structural Information

Molecular Formula
C38H53FN4O3
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)OC(C)(C)C
InChI
InChI=1S/C38H53FN4O3/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-31(39)21-29)23-41-18-16-28(17-19-41)35-22-32(40-43(35)8-2)20-27-12-14-33(15-13-27)46-38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30-,34+,36+/m0/s1
InChIKey
XNRDIULNKXSIMU-NGZLLANBSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-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

4
Patents

632.41016 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.41744 257.1
[M+Na]+ 655.39938 255.8
[M-H]- 631.40288 263.8
[M+NH4]+ 650.44398 254.9
[M+K]+ 671.37332 249.3
[M+H-H2O]+ 615.40742 243.7
[M+HCOO]- 677.40836 259.6
[M+CH3COO]- 691.42401 267.5
[M+Na-2H]- 653.38483 242.1
[M]+ 632.40961 254.1
[M]- 632.41071 254.1
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

patents stripe