CID 3013380

N-[(1s,2r)-3-[3h-benzimidazol-5-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-(5-methylisoxazol-3-yl)oxy-acetamide

Structural Information

Molecular Formula
C27H33N5O6S
SMILES
CC1=CC(=NO1)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=CN4)O
InChI
InChI=1S/C27H33N5O6S/c1-18(2)14-32(39(35,36)21-9-10-22-23(13-21)29-17-28-22)15-25(33)24(12-20-7-5-4-6-8-20)30-26(34)16-37-27-11-19(3)38-31-27/h4-11,13,17-18,24-25,33H,12,14-16H2,1-3H3,(H,28,29)(H,30,34)/t24-,25+/m0/s1
InChIKey
XAWXYXBFASXNBW-LOSJGSFVSA-N
Compound name
N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.21515 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.22243 227.5
[M+Na]+ 578.20437 229.1
[M-H]- 554.20787 234.4
[M+NH4]+ 573.24897 229.4
[M+K]+ 594.17831 228.0
[M+H-H2O]+ 538.21241 219.0
[M+HCOO]- 600.21335 237.8
[M+CH3COO]- 614.22900 249.7
[M+Na-2H]- 576.18982 226.4
[M]+ 555.21460 235.1
[M]- 555.21570 235.1
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.