CID 516335

Chembl367787

Structural Information

Molecular Formula
C35H46N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=C(C=NN5)CCC6=CC=CC=C6
InChI
InChI=1S/C35H46N4O2/c40-35(41)34(29-14-8-3-9-15-29)39-24-31(32(25-39)27-12-6-2-7-13-27)23-38-20-18-28(19-21-38)33-30(22-36-37-33)17-16-26-10-4-1-5-11-26/h1-2,4-7,10-13,22,28-29,31-32,34H,3,8-9,14-21,23-25H2,(H,36,37)(H,40,41)/t31-,32+,34+/m0/s1
InChIKey
CJYZOGUCFFILDE-VOTWKOMSSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.36206 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.36934 232.9
[M+Na]+ 577.35128 228.2
[M-H]- 553.35478 240.5
[M+NH4]+ 572.39588 231.3
[M+K]+ 593.32522 219.8
[M+H-H2O]+ 537.35932 218.1
[M+HCOO]- 599.36026 235.3
[M+CH3COO]- 613.37591 233.3
[M+Na-2H]- 575.33673 219.7
[M]+ 554.36151 219.6
[M]- 554.36261 219.6
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.