CID 3013340

Schembl830546

Structural Information

Molecular Formula
C33H41N5O7S
SMILES
CC1=C(C(=CC=C1)C)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/C33H41N5O7S/c1-21(2)18-38(46(42,43)25-14-15-26-27(17-25)36-32(35-26)37-33(41)44-5)19-29(39)28(16-24-12-7-6-8-13-24)34-30(40)20-45-31-22(3)10-9-11-23(31)4/h6-15,17,21,28-29,39H,16,18-20H2,1-5H3,(H,34,40)(H2,35,36,37,41)/t28-,29+/m0/s1
InChIKey
YFUVDUBPQJZGSD-URLMMPGGSA-N
Compound name
methyl N-[6-[[(2R,3S)-3-[[2-(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

6
Patents

651.27264 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.27992 250.0
[M+Na]+ 674.26186 248.5
[M-H]- 650.26536 255.9
[M+NH4]+ 669.30646 248.1
[M+K]+ 690.23580 247.2
[M+H-H2O]+ 634.26990 239.9
[M+HCOO]- 696.27084 259.3
[M+CH3COO]- 710.28649 273.1
[M+Na-2H]- 672.24731 248.5
[M]+ 651.27209 257.4
[M]- 651.27319 257.4
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.