CID 481231

N-[(2s)-3-((cyclopentylmethyl){[(5-methylisoxazol-3-yl)methyl]sulfonyl}amino)-2-hydroxypropyl]phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C29H37N3O5S
SMILES
CC1=CC(=NO1)CS(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C29H37N3O5S/c1-23-18-27(30-37-23)22-38(35,36)32(19-25-12-8-9-13-25)21-28(33)20-31(17-16-24-10-4-2-5-11-24)29(34)26-14-6-3-7-15-26/h2-7,10-11,14-15,18,25,28,33H,8-9,12-13,16-17,19-22H2,1H3/t28-/m0/s1
InChIKey
WMOIVQPBKXUOFG-NDEPHWFRSA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2454 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.25268 230.0
[M+Na]+ 562.23462 229.2
[M-H]- 538.23812 242.2
[M+NH4]+ 557.27922 235.0
[M+K]+ 578.20856 228.1
[M+H-H2O]+ 522.24266 220.7
[M+HCOO]- 584.24360 243.4
[M+CH3COO]- 598.25925 249.4
[M+Na-2H]- 560.22007 225.9
[M]+ 539.24485 234.2
[M]- 539.24595 234.2
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.