CID 3010270

Chembl480504

Structural Information

Molecular Formula
C32H39N3O3
SMILES
C1CC1C[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CN=C(O5)CC6=CC=CC=C6
InChI
InChI=1S/C32H39N3O3/c36-32(37)29(17-24-11-12-24)35-21-27(28(22-35)25-9-5-2-6-10-25)20-34-15-13-26(14-16-34)30-19-33-31(38-30)18-23-7-3-1-4-8-23/h1-10,19,24,26-29H,11-18,20-22H2,(H,36,37)/t27-,28+,29+/m0/s1
InChIKey
FVHNVQXWBIUQGH-ZGIBFIJWSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

513.29913 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.30641 217.8
[M+Na]+ 536.28835 219.1
[M-H]- 512.29185 229.8
[M+NH4]+ 531.33295 215.5
[M+K]+ 552.26229 213.4
[M+H-H2O]+ 496.29639 206.9
[M+HCOO]- 558.29733 227.6
[M+CH3COO]- 572.31298 222.1
[M+Na-2H]- 534.27380 208.6
[M]+ 513.29858 214.8
[M]- 513.29968 214.8
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.