CID 3013362

N-((1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(1-methyl-1h-benzimidazol-6-yl)sulfonyl]amino}propyl)-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C32H40N4O5S
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=CN4C)O
InChI
InChI=1S/C32H40N4O5S/c1-22(2)18-36(42(39,40)26-14-15-27-29(17-26)35(5)21-33-27)19-30(37)28(16-25-12-7-6-8-13-25)34-31(38)20-41-32-23(3)10-9-11-24(32)4/h6-15,17,21-22,28,30,37H,16,18-20H2,1-5H3,(H,34,38)/t28-,30+/m0/s1
InChIKey
WAAVDUHLIQGVIO-MFMCTBQISA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(3-methylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2719 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.27918 243.0
[M+Na]+ 615.26112 244.4
[M-H]- 591.26462 250.4
[M+NH4]+ 610.30572 244.9
[M+K]+ 631.23506 241.1
[M+H-H2O]+ 575.26916 232.6
[M+HCOO]- 637.27010 253.4
[M+CH3COO]- 651.28575 263.5
[M+Na-2H]- 613.24657 240.3
[M]+ 592.27135 251.2
[M]- 592.27245 251.2
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.