CID 480305

Schembl5770753

Structural Information

Molecular Formula
C28H40N4O5S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)CCC#N)S(=O)(=O)C2=CC=CC(=C2)N)O
InChI
InChI=1S/C28H40N4O5S/c1-27(2,3)37-26(34)31-24(17-21-11-7-6-8-12-21)25(33)19-32(20-28(4,5)15-10-16-29)38(35,36)23-14-9-13-22(30)18-23/h6-9,11-14,18,24-25,33H,10,15,17,19-20,30H2,1-5H3,(H,31,34)/t24-,25+/m0/s1
InChIKey
SLUKILSDZHPPPJ-LOSJGSFVSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

544.2719 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27918 244.9
[M+Na]+ 567.26112 245.1
[M-H]- 543.26462 247.5
[M+NH4]+ 562.30572 247.3
[M+K]+ 583.23506 243.3
[M+H-H2O]+ 527.26916 229.2
[M+HCOO]- 589.27010 251.3
[M+CH3COO]- 603.28575 259.1
[M+Na-2H]- 565.24657 242.4
[M]+ 544.27135 242.2
[M]- 544.27245 242.2
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.