CID 3013344

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

Structural Information

Molecular Formula
C34H40N6O7S
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)C#N
InChI
InChI=1S/C34H40N6O7S/c1-21(2)18-40(48(44,45)26-11-12-27-28(16-26)38-33(37-27)39-34(43)46-5)19-30(41)29(15-24-9-7-6-8-10-24)36-31(42)20-47-32-22(3)13-25(17-35)14-23(32)4/h6-14,16,21,29-30,41H,15,18-20H2,1-5H3,(H,36,42)(H2,37,38,39,43)/t29-,30+/m0/s1
InChIKey
IUYYUEDPNVBVIY-XZWHSSHBSA-N
Compound name
methyl N-[6-[[(2R,3S)-3-[[2-(4-cyano-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

676.26794 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.27522 269.0
[M+Na]+ 699.25716 269.7
[M-H]- 675.26066 272.0
[M+NH4]+ 694.30176 265.5
[M+K]+ 715.23110 267.0
[M+H-H2O]+ 659.26520 252.1
[M+HCOO]- 721.26614 274.1
[M+CH3COO]- 735.28179 280.0
[M+Na-2H]- 697.24261 264.2
[M]+ 676.26739 269.6
[M]- 676.26849 269.6
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.