CID 3013348

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

Structural Information

Molecular Formula
C27H36N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CN4C
InChI
InChI=1S/C27H36N4O6S/c1-19(2)15-31(38(34,35)22-9-10-23-25(14-22)30(3)18-28-23)16-26(32)24(13-20-7-5-4-6-8-20)29-27(33)37-21-11-12-36-17-21/h4-10,14,18-19,21,24,26,32H,11-13,15-17H2,1-3H3,(H,29,33)/t21-,24-,26+/m0/s1
InChIKey
PKENVHPHBIBRBA-PMWMKWCKSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.23553 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.24281 227.2
[M+Na]+ 567.22475 227.6
[M-H]- 543.22825 235.5
[M+NH4]+ 562.26935 231.5
[M+K]+ 583.19869 227.6
[M+H-H2O]+ 527.23279 219.2
[M+HCOO]- 589.23373 237.4
[M+CH3COO]- 603.24938 249.4
[M+Na-2H]- 565.21020 224.5
[M]+ 544.23498 233.5
[M]- 544.23608 233.5
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.