CID 3013350

Methyl (5-{[[(2r,3s)-3-({[4-(dimethylamino)-2,6-dimethylphenoxy]acetyl}amino)-2-hydroxy-4-phenylbutyl](isobutyl)amino]sulfonyl}-1h-benzimidazol-2-yl)carbamate

Structural Information

Molecular Formula
C35H46N6O7S
SMILES
CC1=CC(=CC(=C1OCC(=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)C)N(C)C
InChI
InChI=1S/C35H46N6O7S/c1-22(2)19-41(49(45,46)27-13-14-28-29(18-27)38-34(37-28)39-35(44)47-7)20-31(42)30(17-25-11-9-8-10-12-25)36-32(43)21-48-33-23(3)15-26(40(5)6)16-24(33)4/h8-16,18,22,30-31,42H,17,19-21H2,1-7H3,(H,36,43)(H2,37,38,39,44)/t30-,31+/m0/s1
InChIKey
YTOVBVHFPFBPFU-IOWSJCHKSA-N
Compound name
methyl N-[6-[[(2R,3S)-3-[[2-[4-(dimethylamino)-2,6-dimethylphenoxy]acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.3149 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.32218 260.4
[M+Na]+ 717.30412 257.8
[M-H]- 693.30762 267.5
[M+NH4]+ 712.34872 257.2
[M+K]+ 733.27806 258.2
[M+H-H2O]+ 677.31216 250.0
[M+HCOO]- 739.31310 270.3
[M+CH3COO]- 753.32875 287.7
[M+Na-2H]- 715.28957 258.3
[M]+ 694.31435 269.3
[M]- 694.31545 269.3
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.