CID 3013384

(3s)-tetrahydrofuran-3-yl {(1s,2r)-3-[[(2-amino-1h-benzimidazol-5-yl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C26H35N5O6S
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=C(N4)N
InChI
InChI=1S/C26H35N5O6S/c1-17(2)14-31(38(34,35)20-8-9-21-22(13-20)29-25(27)28-21)15-24(32)23(12-18-6-4-3-5-7-18)30-26(33)37-19-10-11-36-16-19/h3-9,13,17,19,23-24,32H,10-12,14-16H2,1-2H3,(H,30,33)(H3,27,28,29)/t19-,23-,24+/m0/s1
InChIKey
HBZHQTZBENDRQT-WDJPJFJCSA-N
Compound name
[(3S)-oxolan-3-yl] 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

545.23083 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.23811 222.7
[M+Na]+ 568.22005 222.0
[M-H]- 544.22355 229.4
[M+NH4]+ 563.26465 225.7
[M+K]+ 584.19399 221.6
[M+H-H2O]+ 528.22809 214.9
[M+HCOO]- 590.22903 232.2
[M+CH3COO]- 604.24468 249.8
[M+Na-2H]- 566.20550 221.0
[M]+ 545.23028 225.4
[M]- 545.23138 225.4
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.