CID 465404

Schembl30585310

Structural Information

Molecular Formula
C26H38N2O7S2
SMILES
C[C@H](CS(=O)(=O)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C26H38N2O7S2/c1-19(2)16-28(37(33,34)23-13-11-22(35-4)12-14-23)17-25(29)24(15-21-9-7-6-8-10-21)27-26(30)20(3)18-36(5,31)32/h6-14,19-20,24-25,29H,15-18H2,1-5H3,(H,27,30)/t20-,24+,25-/m1/s1
InChIKey
NQUQGRNAEAUDNJ-DCEDVJGZSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

554.21204 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.21932 227.2
[M+Na]+ 577.20126 224.9
[M-H]- 553.20476 230.3
[M+NH4]+ 572.24586 229.9
[M+K]+ 593.17520 222.7
[M+H-H2O]+ 537.20930 217.9
[M+HCOO]- 599.21024 231.6
[M+CH3COO]- 613.22589 251.5
[M+Na-2H]- 575.18671 225.6
[M]+ 554.21149 233.5
[M]- 554.21259 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

literature stripe

Patent stripe

patents stripe