CID 16728329

Carbamic acid, [4-[[[1-[[(3s,4r)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]-2-propenylamino]methyl]phenyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C37H52N4O4
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)CN(CC=C)C2CCN(CC2)C[C@H]3CN(C[C@@]3(C4=CC=CC=C4)O)C(=O)C5CCCC5
InChI
InChI=1S/C37H52N4O4/c1-5-21-40(24-28-15-17-32(18-16-28)38-35(43)45-36(2,3)4)33-19-22-39(23-20-33)25-31-26-41(34(42)29-11-9-10-12-29)27-37(31,44)30-13-7-6-8-14-30/h5-8,13-18,29,31,33,44H,1,9-12,19-27H2,2-4H3,(H,38,43)/t31-,37-/m0/s1
InChIKey
DAHPMJXVSRIQBQ-WOGQQFDQSA-N
Compound name
tert-butyl N-[4-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylamino]methyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.39886 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.40614 247.9
[M+Na]+ 639.38808 242.9
[M-H]- 615.39158 258.0
[M+NH4]+ 634.43268 250.1
[M+K]+ 655.36202 239.0
[M+H-H2O]+ 599.39612 236.5
[M+HCOO]- 661.39706 256.0
[M+CH3COO]- 675.41271 265.6
[M+Na-2H]- 637.37353 238.5
[M]+ 616.39831 241.3
[M]- 616.39941 241.3
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.