CID 516307

Chembl172079

Structural Information

Molecular Formula
C38H51FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OCC)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C38H51FN4O3/c1-3-43-36(23-33(40-43)21-27-13-15-34(16-14-27)46-4-2)28-17-19-41(20-18-28)24-31-25-42(26-35(31)30-11-8-12-32(39)22-30)37(38(44)45)29-9-6-5-7-10-29/h8,11-16,22-23,28-29,31,35,37H,3-7,9-10,17-21,24-26H2,1-2H3,(H,44,45)/t31-,35+,37+/m0/s1
InChIKey
BLLRESRTLSJGCS-FCWLVIOWSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.39453 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.40181 254.2
[M+Na]+ 653.38375 250.9
[M-H]- 629.38725 262.3
[M+NH4]+ 648.42835 250.8
[M+K]+ 669.35769 243.0
[M+H-H2O]+ 613.39179 238.4
[M+HCOO]- 675.39273 255.9
[M+CH3COO]- 689.40838 254.0
[M+Na-2H]- 651.36920 237.3
[M]+ 630.39398 245.2
[M]- 630.39508 245.2
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.