CID 464323

Chembl139309

Structural Information

Molecular Formula
C31H40N2O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C31H40N2O5S/c1-22(2)20-33(39(36,37)26-17-15-25(38-5)16-18-26)21-30(34)29(19-24-11-7-6-8-12-24)32-31(35)28-14-10-9-13-27(28)23(3)4/h6-18,22-23,29-30,34H,19-21H2,1-5H3,(H,32,35)/t29-,30+/m0/s1
InChIKey
GLUOQNSJNVHJGV-XZWHSSHBSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-propan-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2658 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.27308 233.7
[M+Na]+ 575.25502 232.0
[M-H]- 551.25852 240.9
[M+NH4]+ 570.29962 236.4
[M+K]+ 591.22896 229.5
[M+H-H2O]+ 535.26306 223.0
[M+HCOO]- 597.26400 244.2
[M+CH3COO]- 611.27965 256.7
[M+Na-2H]- 573.24047 229.2
[M]+ 552.26525 238.1
[M]- 552.26635 238.1
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.