CID 516337

Chembl367837

Structural Information

Molecular Formula
C38H52N4O2
SMILES
CCCN1C(=C(C=N1)CCC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C38H52N4O2/c1-2-22-42-36(33(25-39-42)19-18-29-12-6-3-7-13-29)32-20-23-40(24-21-32)26-34-27-41(28-35(34)30-14-8-4-9-15-30)37(38(43)44)31-16-10-5-11-17-31/h3-4,6-9,12-15,25,31-32,34-35,37H,2,5,10-11,16-24,26-28H2,1H3,(H,43,44)/t34-,35+,37+/m0/s1
InChIKey
PCDLAZBOJIOXQD-UQDPWRLZSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-2-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.409 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.41628 246.7
[M+Na]+ 619.39822 241.8
[M-H]- 595.40172 255.2
[M+NH4]+ 614.44282 244.2
[M+K]+ 635.37216 233.6
[M+H-H2O]+ 579.40626 231.1
[M+HCOO]- 641.40720 249.3
[M+CH3COO]- 655.42285 246.6
[M+Na-2H]- 617.38367 231.4
[M]+ 596.40845 236.2
[M]- 596.40955 236.2
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.