CID 3013345

N-[(1s,2r)-3-[(2-amino-3-methyl-benzimidazol-5-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C32H41N5O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(N4C)N)O
InChI
InChI=1S/C32H41N5O5S/c1-21(2)18-37(43(40,41)25-14-15-26-28(17-25)36(5)32(33)35-26)19-29(38)27(16-24-12-7-6-8-13-24)34-30(39)20-42-31-22(3)10-9-11-23(31)4/h6-15,17,21,27,29,38H,16,18-20H2,1-5H3,(H2,33,35)(H,34,39)/t27-,29+/m0/s1
InChIKey
BRPBNLXZQQMWPL-LMSSTIIKSA-N
Compound name
N-[(2S,3R)-4-[(2-amino-3-methylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.28284 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.29012 245.6
[M+Na]+ 630.27206 246.8
[M-H]- 606.27556 252.8
[M+NH4]+ 625.31666 246.5
[M+K]+ 646.24600 243.7
[M+H-H2O]+ 590.28010 235.3
[M+HCOO]- 652.28104 256.4
[M+CH3COO]- 666.29669 269.8
[M+Na-2H]- 628.25751 242.7
[M]+ 607.28229 252.6
[M]- 607.28339 252.6
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.