CID 3013357

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

Structural Information

Molecular Formula
C34H44N6O7S
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)CN
InChI
InChI=1S/C34H44N6O7S/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,15,17-20,35H2,1-5H3,(H,36,42)(H2,37,38,39,43)/t29-,30+/m0/s1
InChIKey
WLZLQBRXSQPGSX-XZWHSSHBSA-N
Compound name
methyl N-[6-[[(2R,3S)-3-[[2-[4-(aminomethyl)-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

680.2992 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.30648 256.0
[M+Na]+ 703.28842 253.7
[M-H]- 679.29192 261.4
[M+NH4]+ 698.33302 252.5
[M+K]+ 719.26236 252.7
[M+H-H2O]+ 663.29646 245.8
[M+HCOO]- 725.29740 265.2
[M+CH3COO]- 739.31305 282.3
[M+Na-2H]- 701.27387 253.9
[M]+ 680.29865 262.4
[M]- 680.29975 262.4
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.