CID 3013374

Tert-butyl [(1s,2r)-1-benzyl-2-hydroxy-3-(isobutyl{[1-(2-phenylethyl)-1h-benzimidazol-6-yl]sulfonyl}amino)propyl]carbamate

Structural Information

Molecular Formula
C34H44N4O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC3=C(C=C2)N=CN3CCC4=CC=CC=C4
InChI
InChI=1S/C34H44N4O5S/c1-25(2)22-38(23-32(39)30(20-27-14-10-7-11-15-27)36-33(40)43-34(3,4)5)44(41,42)28-16-17-29-31(21-28)37(24-35-29)19-18-26-12-8-6-9-13-26/h6-17,21,24-25,30,32,39H,18-20,22-23H2,1-5H3,(H,36,40)/t30-,32+/m0/s1
InChIKey
DZINOBXGHSHYKK-XDFJSJKPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-phenylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.3032 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.31048 249.3
[M+Na]+ 643.29242 248.6
[M-H]- 619.29592 255.9
[M+NH4]+ 638.33702 249.8
[M+K]+ 659.26636 245.8
[M+H-H2O]+ 603.30046 238.9
[M+HCOO]- 665.30140 257.7
[M+CH3COO]- 679.31705 265.4
[M+Na-2H]- 641.27787 248.8
[M]+ 620.30265 256.6
[M]- 620.30375 256.6
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.