CID 16728328

[(3r,4s)-4-[[4-[allyl-[(4-aminophenyl)methyl]amino]-1-piperidyl]methyl]-3-hydroxy-3-phenyl-pyrrolidin-1-yl]-cyclopentyl-methanone

Structural Information

Molecular Formula
C32H44N4O2
SMILES
C=CCN(CC1=CC=C(C=C1)N)C2CCN(CC2)C[C@H]3CN(C[C@@]3(C4=CC=CC=C4)O)C(=O)C5CCCC5
InChI
InChI=1S/C32H44N4O2/c1-2-18-35(21-25-12-14-29(33)15-13-25)30-16-19-34(20-17-30)22-28-23-36(31(37)26-8-6-7-9-26)24-32(28,38)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,38H,1,6-9,16-24,33H2/t28-,32-/m0/s1
InChIKey
UADOYYTXGDKKCZ-IUDBTDONSA-N
Compound name
[(3R,4S)-4-[[4-[(4-aminophenyl)methyl-prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.34644 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.35372 226.4
[M+Na]+ 539.33566 223.8
[M-H]- 515.33916 236.5
[M+NH4]+ 534.38026 232.6
[M+K]+ 555.30960 217.6
[M+H-H2O]+ 499.34370 214.1
[M+HCOO]- 561.34464 237.6
[M+CH3COO]- 575.36029 229.9
[M+Na-2H]- 537.32111 216.6
[M]+ 516.34589 216.4
[M]- 516.34699 216.4
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.