CID 3010269

Chembl471766

Structural Information

Molecular Formula
C31H39N3O3
SMILES
CC(C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)C4=CN=C(O4)CC5=CC=CC=C5
InChI
InChI=1S/C31H39N3O3/c1-22(2)30(31(35)36)34-20-26(27(21-34)24-11-7-4-8-12-24)19-33-15-13-25(14-16-33)28-18-32-29(37-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,35,36)/t26-,27+,30+/m0/s1
InChIKey
RNPPRRQXTVGBHF-PVTPYKNESA-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-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

501.29913 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.30641 223.0
[M+Na]+ 524.28835 222.3
[M-H]- 500.29185 232.6
[M+NH4]+ 519.33295 225.3
[M+K]+ 540.26229 217.6
[M+H-H2O]+ 484.29639 211.0
[M+HCOO]- 546.29733 231.1
[M+CH3COO]- 560.31298 227.2
[M+Na-2H]- 522.27380 212.3
[M]+ 501.29858 218.0
[M]- 501.29968 218.0
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.