CID 501056

Chembl318406

Structural Information

Molecular Formula
C30H42N2O2
SMILES
CC(C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)CCCC4=CC=CC=C4
InChI
InChI=1S/C30H42N2O2/c1-23(2)29(30(33)34)32-21-27(28(22-32)26-14-7-4-8-15-26)20-31-18-16-25(17-19-31)13-9-12-24-10-5-3-6-11-24/h3-8,10-11,14-15,23,25,27-29H,9,12-13,16-22H2,1-2H3,(H,33,34)/t27-,28+,29+/m0/s1
InChIKey
LMPPVKFSFVAECO-ZGIBFIJWSA-N
Compound name
(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

462.32462 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.33190 219.0
[M+Na]+ 485.31384 216.9
[M-H]- 461.31734 224.7
[M+NH4]+ 480.35844 223.9
[M+K]+ 501.28778 210.6
[M+H-H2O]+ 445.32188 206.8
[M+HCOO]- 507.32282 227.2
[M+CH3COO]- 521.33847 234.9
[M+Na-2H]- 483.29929 209.6
[M]+ 462.32407 212.3
[M]- 462.32517 212.3
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.