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]+ 461.28325 214.0
[M+Na]+ 483.26519 213.1
[M-H]- 459.26869 218.2
[M+NH4]+ 478.30979 221.3
[M+K]+ 499.23913 209.7
[M+H-H2O]+ 443.27323 204.7
[M+HCOO]- 505.27417 224.9
[M+CH3COO]- 519.28982 239.1
[M+Na-2H]- 481.25064 212.7
[M]+ 460.27542 217.2
[M]- 460.27652 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.