CID 3013356

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

Structural Information

Molecular Formula
C31H37N5O7S
SMILES
CC1=C(C=CC(=C1)O)C(=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/C31H37N5O7S/c1-19(2)17-36(44(41,42)23-11-13-25-26(16-23)34-30(33-25)35-31(40)43-4)18-28(38)27(15-21-8-6-5-7-9-21)32-29(39)24-12-10-22(37)14-20(24)3/h5-14,16,19,27-28,37-38H,15,17-18H2,1-4H3,(H,32,39)(H2,33,34,35,40)/t27-,28+/m0/s1
InChIKey
VJVOYGZFAURCSC-WUFINQPMSA-N
Compound name
methyl N-[6-[[(2R,3S)-2-hydroxy-3-[(4-hydroxy-2-methylbenzoyl)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

623.2414 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.24868 241.0
[M+Na]+ 646.23062 239.9
[M-H]- 622.23412 245.9
[M+NH4]+ 641.27522 239.6
[M+K]+ 662.20456 238.3
[M+H-H2O]+ 606.23866 231.6
[M+HCOO]- 668.23960 249.5
[M+CH3COO]- 682.25525 266.0
[M+Na-2H]- 644.21607 240.1
[M]+ 623.24085 246.1
[M]- 623.24195 246.1
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.