CID 3013373

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

Structural Information

Molecular Formula
C26H34N4O6S
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=CN4
InChI
InChI=1S/C26H34N4O6S/c1-18(2)14-30(37(33,34)21-8-9-22-23(13-21)28-17-27-22)15-25(31)24(12-19-6-4-3-5-7-19)29-26(32)36-20-10-11-35-16-20/h3-9,13,17-18,20,24-25,31H,10-12,14-16H2,1-2H3,(H,27,28)(H,29,32)/t20-,24-,25+/m0/s1
InChIKey
HPLWNZVEJWHFJE-KSNOWIBYSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2199 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22718 220.9
[M+Na]+ 553.20912 220.5
[M-H]- 529.21262 227.7
[M+NH4]+ 548.25372 224.8
[M+K]+ 569.18306 220.0
[M+H-H2O]+ 513.21716 213.1
[M+HCOO]- 575.21810 230.0
[M+CH3COO]- 589.23375 243.3
[M+Na-2H]- 551.19457 219.2
[M]+ 530.21935 224.7
[M]- 530.22045 224.7
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.