CID 516200

Chembl366492

Structural Information

Molecular Formula
C35H44FN5O3
SMILES
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)OC)C#N)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C35H44FN5O3/c1-5-41-32(18-30(38-41)16-24-9-10-33(44-4)27(15-24)19-37)25-11-13-39(14-12-25)20-28-21-40(34(23(2)3)35(42)43)22-31(28)26-7-6-8-29(36)17-26/h6-10,15,17-18,23,25,28,31,34H,5,11-14,16,20-22H2,1-4H3,(H,42,43)/t28-,31+,34+/m0/s1
InChIKey
RLMKPCDGHIJQNP-LKQHQURMSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(3-cyano-4-methoxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.34283 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.35011 239.6
[M+Na]+ 624.33205 242.5
[M-H]- 600.33555 242.9
[M+NH4]+ 619.37665 237.7
[M+K]+ 640.30599 232.8
[M+H-H2O]+ 584.34009 219.3
[M+HCOO]- 646.34103 242.1
[M+CH3COO]- 660.35668 265.5
[M+Na-2H]- 622.31750 225.0
[M]+ 601.34228 230.9
[M]- 601.34338 230.9
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.