CID 475227

N-[(1s,2r)-1-benzyl-4-[ethyl-(2,4,6-trimethylphenyl)sulfonyl-amino]-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C30H38N2O5S
SMILES
CCN(CC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=C(C(=CC=C2)O)C)O)S(=O)(=O)C3=C(C=C(C=C3C)C)C
InChI
InChI=1S/C30H38N2O5S/c1-6-32(38(36,37)29-21(3)17-20(2)18-22(29)4)16-15-28(34)26(19-24-11-8-7-9-12-24)31-30(35)25-13-10-14-27(33)23(25)5/h7-14,17-18,26,28,33-34H,6,15-16,19H2,1-5H3,(H,31,35)/t26-,28+/m0/s1
InChIKey
BXDCMBJLLMGCTC-XTEPFMGCSA-N
Compound name
N-[(2S,3R)-5-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.2501 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25738 230.6
[M+Na]+ 561.23932 231.9
[M-H]- 537.24282 237.6
[M+NH4]+ 556.28392 234.2
[M+K]+ 577.21326 227.9
[M+H-H2O]+ 521.24736 220.3
[M+HCOO]- 583.24830 241.7
[M+CH3COO]- 597.26395 254.3
[M+Na-2H]- 559.22477 226.0
[M]+ 538.24955 235.2
[M]- 538.25065 235.2
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

No patent data available for this compound.