CID 508273

Schembl11988990

Structural Information

Molecular Formula
C30H38N2O5S
SMILES
CC1=CC(=C(C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O)C
InChI
InChI=1S/C30H38N2O5S/c1-21(2)19-32(38(35,36)26-14-12-25(37-5)13-15-26)20-29(33)28(18-24-9-7-6-8-10-24)31-30(34)27-16-11-22(3)17-23(27)4/h6-17,21,28-29,33H,18-20H2,1-5H3,(H,31,34)/t28-,29+/m0/s1
InChIKey
LJOOTQLEBOXATF-URLMMPGGSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2,4-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

538.2501 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25738 230.5
[M+Na]+ 561.23932 230.4
[M-H]- 537.24282 238.3
[M+NH4]+ 556.28392 234.2
[M+K]+ 577.21326 227.5
[M+H-H2O]+ 521.24736 219.8
[M+HCOO]- 583.24830 242.3
[M+CH3COO]- 597.26395 254.4
[M+Na-2H]- 559.22477 226.7
[M]+ 538.24955 235.6
[M]- 538.25065 235.6
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

patents stripe