CID 23648296

Morpholine-4-carboxylic acid (1-(3-benzenesulfonyl-1-phenethylallylcarbamoyl)-3-methylbutyl)-amide

Structural Information

Molecular Formula
C28H37N3O5S
SMILES
CC(C)C[C@H](C(=O)N[C@H](CCC1=CC=CC=C1)/C=C/S(=O)(=O)C2=CC=CC=C2)NC(=O)N3CCOCC3
InChI
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
InChIKey
YUMYYTORLYHUFW-ZUDLOMHPSA-N
Compound name
N-[(2R)-1-[[(E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

64
Patents

527.2454 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.25268 226.0
[M+Na]+ 550.23462 222.7
[M-H]- 526.23812 231.5
[M+NH4]+ 545.27922 226.8
[M+K]+ 566.20856 219.7
[M+H-H2O]+ 510.24266 215.2
[M+HCOO]- 572.24360 233.0
[M+CH3COO]- 586.25925 245.9
[M+Na-2H]- 548.22007 223.5
[M]+ 527.24485 224.6
[M]- 527.24595 224.6
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