CID 5482019

{(2s,4s)-2-hydroxy-5-[(2-methylpropyl)amino]-4-benzylpentyl}[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C27H42N2O4S
SMILES
CC(C)CNC[C@@H](CC1=CC=CC=C1)C[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C27H42N2O4S/c1-21(2)17-28-18-24(15-23-9-7-6-8-10-23)16-25(30)20-29(19-22(3)4)34(31,32)27-13-11-26(33-5)12-14-27/h6-14,21-22,24-25,28,30H,15-20H2,1-5H3/t24-,25-/m0/s1
InChIKey
WNVRVAFDQUGWGA-DQEYMECFSA-N
Compound name
N-[(2S,4S)-4-benzyl-2-hydroxy-5-(2-methylpropylamino)pentyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.28653 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.29381 222.1
[M+Na]+ 513.27575 220.5
[M-H]- 489.27925 226.1
[M+NH4]+ 508.32035 228.0
[M+K]+ 529.24969 217.7
[M+H-H2O]+ 473.28379 212.2
[M+HCOO]- 535.28473 233.2
[M+CH3COO]- 549.30038 246.3
[M+Na-2H]- 511.26120 217.6
[M]+ 490.28598 227.4
[M]- 490.28708 227.4
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.