CID 3013343

Methyl (5-{[((2r,3s)-2-hydroxy-3-{[(2-methyl-4-nitrophenoxy)acetyl]amino}-4-phenylbutyl)(isobutyl)amino]sulfonyl}-1h-benzimidazol-2-yl)carbamate

Structural Information

Molecular Formula
C32H38N6O9S
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])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(N4)NC(=O)OC)O
InChI
InChI=1S/C32H38N6O9S/c1-20(2)17-37(48(44,45)24-11-12-25-26(16-24)35-31(34-25)36-32(41)46-4)18-28(39)27(15-22-8-6-5-7-9-22)33-30(40)19-47-29-13-10-23(38(42)43)14-21(29)3/h5-14,16,20,27-28,39H,15,17-19H2,1-4H3,(H,33,40)(H2,34,35,36,41)/t27-,28+/m0/s1
InChIKey
YJMXBGAUUIICJR-WUFINQPMSA-N
Compound name
methyl N-[6-[[(2R,3S)-2-hydroxy-3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2421 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.24938 247.1
[M+Na]+ 705.23132 242.0
[M-H]- 681.23482 252.6
[M+NH4]+ 700.27592 242.2
[M+K]+ 721.20526 237.9
[M+H-H2O]+ 665.23936 240.7
[M+HCOO]- 727.24030 257.1
[M+CH3COO]- 741.25595 269.4
[M+Na-2H]- 703.21677 264.8
[M]+ 682.24155 286.9
[M]- 682.24265 286.9
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.