CID 481303

{(2s)-4-[({[5-(tert-butyl)isoxazol-3-yl]methyl}sulfonyl)(cyclopentylmethyl)amino]-2-hydroxybutyl}[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C29H47N3O7S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2=NOC(=C2)C(C)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H47N3O7S2/c1-22(2)18-32(41(36,37)27-13-11-26(38-6)12-14-27)20-25(33)15-16-31(19-23-9-7-8-10-23)40(34,35)21-24-17-28(39-30-24)29(3,4)5/h11-14,17,22-23,25,33H,7-10,15-16,18-21H2,1-6H3/t25-/m0/s1
InChIKey
HNPHTPVHJOQVPT-VWLOTQADSA-N
Compound name
N-[(2S)-4-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonyl-(cyclopentylmethyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.2855 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.29278 245.4
[M+Na]+ 636.27472 243.8
[M-H]- 612.27822 253.7
[M+NH4]+ 631.31932 248.5
[M+K]+ 652.24866 244.3
[M+H-H2O]+ 596.28276 238.9
[M+HCOO]- 658.28370 250.0
[M+CH3COO]- 672.29935 261.8
[M+Na-2H]- 634.26017 244.1
[M]+ 613.28495 254.4
[M]- 613.28605 254.4
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.