CID 481228

N-[(2s)-3-((cyclopentylmethyl){[(5-methylimidazol-4-yl)methyl]sulfonyl}amino)-2-hydroxypropyl]phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C29H38N4O4S
SMILES
CC1=C(N=CN1)CS(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C29H38N4O4S/c1-23-28(31-22-30-23)21-38(36,37)33(18-25-12-8-9-13-25)20-27(34)19-32(17-16-24-10-4-2-5-11-24)29(35)26-14-6-3-7-15-26/h2-7,10-11,14-15,22,25,27,34H,8-9,12-13,16-21H2,1H3,(H,30,31)/t27-/m0/s1
InChIKey
IFOKMMMEJSITRW-MHZLTWQESA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.26135 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.26863 227.2
[M+Na]+ 561.25057 225.8
[M-H]- 537.25407 236.2
[M+NH4]+ 556.29517 231.5
[M+K]+ 577.22451 222.3
[M+H-H2O]+ 521.25861 217.2
[M+HCOO]- 583.25955 238.4
[M+CH3COO]- 597.27520 247.3
[M+Na-2H]- 559.23602 222.5
[M]+ 538.26080 228.3
[M]- 538.26190 228.3
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.