CID 508269

Cyclopentanecarboxamide, n-[(1s,2r)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-

Structural Information

Molecular Formula
C27H38N2O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2CCCC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H38N2O5S/c1-20(2)18-29(35(32,33)24-15-13-23(34-3)14-16-24)19-26(30)25(17-21-9-5-4-6-10-21)28-27(31)22-11-7-8-12-22/h4-6,9-10,13-16,20,22,25-26,30H,7-8,11-12,17-19H2,1-3H3,(H,28,31)/t25-,26+/m0/s1
InChIKey
DNVKJSWUQPLIQD-IZZNHLLZSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.25015 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.25743 221.7
[M+Na]+ 525.23937 219.4
[M-H]- 501.24287 229.0
[M+NH4]+ 520.28397 228.4
[M+K]+ 541.21331 217.4
[M+H-H2O]+ 485.24741 212.7
[M+HCOO]- 547.24835 232.7
[M+CH3COO]- 561.26400 243.7
[M+Na-2H]- 523.22482 216.6
[M]+ 502.24960 223.4
[M]- 502.25070 223.4
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.