CID 3013377

3-amino-n-[(1s,2r)-3-[3h-benzimidazol-5-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-benzamide

Structural Information

Molecular Formula
C29H35N5O4S
SMILES
CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=CN4)O
InChI
InChI=1S/C29H35N5O4S/c1-19(2)16-34(39(37,38)22-12-13-25-26(15-22)32-18-31-25)17-28(35)27(14-21-8-5-4-6-9-21)33-29(36)23-10-7-11-24(30)20(23)3/h4-13,15,18-19,27-28,35H,14,16-17,30H2,1-3H3,(H,31,32)(H,33,36)/t27-,28+/m0/s1
InChIKey
ONKNFBNVBFGJNS-WUFINQPMSA-N
Compound name
3-amino-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.24097 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24825 227.9
[M+Na]+ 572.23019 229.1
[M-H]- 548.23369 233.7
[M+NH4]+ 567.27479 230.3
[M+K]+ 588.20413 224.7
[M+H-H2O]+ 532.23823 218.3
[M+HCOO]- 594.23917 238.4
[M+CH3COO]- 608.25482 254.8
[M+Na-2H]- 570.21564 227.1
[M]+ 549.24042 230.3
[M]- 549.24152 230.3
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.