CID 3013385

3-pyridylmethyl n-[(1s,2r)-3-[(2-amino-3h-benzimidazol-5-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C28H34N6O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(N4)N
InChI
InChI=1S/C28H34N6O5S/c1-19(2)16-34(40(37,38)22-10-11-23-24(14-22)32-27(29)31-23)17-26(35)25(13-20-7-4-3-5-8-20)33-28(36)39-18-21-9-6-12-30-15-21/h3-12,14-15,19,25-26,35H,13,16-18H2,1-2H3,(H,33,36)(H3,29,31,32)/t25-,26+/m0/s1
InChIKey
XYMMVFJXAYMIQA-IZZNHLLZSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.23114 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.23842 226.5
[M+Na]+ 589.22036 227.0
[M-H]- 565.22386 231.2
[M+NH4]+ 584.26496 226.7
[M+K]+ 605.19430 223.4
[M+H-H2O]+ 549.22840 216.4
[M+HCOO]- 611.22934 236.5
[M+CH3COO]- 625.24499 254.7
[M+Na-2H]- 587.20581 228.0
[M]+ 566.23059 229.9
[M]- 566.23169 229.9
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.