CID 481225

N-((2s)-3-{(cyclopentylmethyl)[(1,3-dioxolan-4-ylmethyl)sulfonyl]amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C28H38N2O6S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)CC4COCO4
InChI
InChI=1S/C28H38N2O6S/c31-26(19-30(17-24-11-7-8-12-24)37(33,34)21-27-20-35-22-36-27)18-29(16-15-23-9-3-1-4-10-23)28(32)25-13-5-2-6-14-25/h1-6,9-10,13-14,24,26-27,31H,7-8,11-12,15-22H2/t26-,27?/m0/s1
InChIKey
BYPHEPWRBIGVGU-QBHOUYDASA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl(1,3-dioxolan-4-ylmethylsulfonyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.24506 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.25234 226.9
[M+Na]+ 553.23428 223.9
[M-H]- 529.23778 239.8
[M+NH4]+ 548.27888 231.9
[M+K]+ 569.20822 224.9
[M+H-H2O]+ 513.24232 219.1
[M+HCOO]- 575.24326 238.5
[M+CH3COO]- 589.25891 246.1
[M+Na-2H]- 551.21973 223.0
[M]+ 530.24451 229.2
[M]- 530.24561 229.2
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.