CID 5276494

Schembl12156759

Structural Information

Molecular Formula
C30H37N3O5S
SMILES
CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCC4)O
InChI
InChI=1S/C30H37N3O5S/c1-20(2)18-33(39(36,37)24-12-13-29-23(17-24)14-15-38-29)19-28(34)27(16-22-8-5-4-6-9-22)32-30(35)25-10-7-11-26(31)21(25)3/h4-13,17,20,27-28,34H,14-16,18-19,31H2,1-3H3,(H,32,35)/t27-,28+/m0/s1
InChIKey
TXGSWOAQCKJIRT-WUFINQPMSA-N
Compound name
3-amino-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

551.2454 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.25268 232.7
[M+Na]+ 574.23462 232.0
[M-H]- 550.23812 241.6
[M+NH4]+ 569.27922 236.7
[M+K]+ 590.20856 230.5
[M+H-H2O]+ 534.24266 223.8
[M+HCOO]- 596.24360 243.2
[M+CH3COO]- 610.25925 257.9
[M+Na-2H]- 572.22007 229.8
[M]+ 551.24485 235.3
[M]- 551.24595 235.3
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.