CID 481385

{(4s,2r)-5-[(tert-butyl)amino]-2-hydroxy-4-benzylpentyl}(2-methylpropyl)(phenylsulfonyl)amine

Structural Information

Molecular Formula
C26H40N2O3S
SMILES
CC(C)CN(C[C@@H](C[C@H](CC1=CC=CC=C1)CNC(C)(C)C)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C26H40N2O3S/c1-21(2)19-28(32(30,31)25-14-10-7-11-15-25)20-24(29)17-23(18-27-26(3,4)5)16-22-12-8-6-9-13-22/h6-15,21,23-24,27,29H,16-20H2,1-5H3/t23-,24+/m0/s1
InChIKey
JYEPWMMVFSEOHJ-BJKOFHAPSA-N
Compound name
N-[(2R,4S)-4-benzyl-5-(tert-butylamino)-2-hydroxypentyl]-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.27597 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.283246 214.0
[M+Na]+ 483.265188 213.1
[M-H]- 459.268694 218.2
[M+NH4]+ 478.309793 221.3
[M+K]+ 499.239128 209.7
[M+H-H2O]+ 443.273230 204.7
[M+HCOO]- 505.274171 224.9
[M+CH3COO]- 519.289821 239.1
[M+Na-2H]- 481.250636 212.7
[M]+ 460.27542142 217.2
[M]- 460.27651858 217.2
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.