CID 516348

Chembl366439

Structural Information

Molecular Formula
C37H44N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5)C6=CC=CC7=CC=CC=C76
InChI
InChI=1S/C37H44N4O2/c42-37(43)36(29-13-5-2-6-14-29)41-24-30(33(25-41)27-10-3-1-4-11-27)23-40-20-18-28(19-21-40)34-22-35(39-38-34)32-17-9-15-26-12-7-8-16-31(26)32/h1,3-4,7-12,15-17,22,28-30,33,36H,2,5-6,13-14,18-21,23-25H2,(H,38,39)(H,42,43)/t30-,33+,36+/m0/s1
InChIKey
SFZUCFWFYJJCGY-RJISLUCMSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-naphthalen-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.34644 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.35372 235.3
[M+Na]+ 599.33566 232.6
[M-H]- 575.33916 244.3
[M+NH4]+ 594.38026 233.8
[M+K]+ 615.30960 223.4
[M+H-H2O]+ 559.34370 220.4
[M+HCOO]- 621.34464 237.8
[M+CH3COO]- 635.36029 236.1
[M+Na-2H]- 597.32111 223.8
[M]+ 576.34589 223.1
[M]- 576.34699 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.