CID 455655

Bdbm9620

Structural Information

Molecular Formula
C36H41N3O6S
SMILES
CC(=O)N[C@H](CS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H41N3O6S/c1-24(40)37-32(23-46(44,45)29-19-18-26-14-8-9-15-27(26)21-29)35(43)38-31(20-25-12-6-5-7-13-25)33(41)22-28-16-10-11-17-30(28)34(42)39-36(2,3)4/h5-19,21,31-33,41H,20,22-23H2,1-4H3,(H,37,40)(H,38,43)(H,39,42)/t31-,32+,33+/m0/s1
InChIKey
FOPJEVCXMWTXGE-WIHCDAFUSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-acetamido-3-naphthalen-2-ylsulfonylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.2716 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.27888 248.1
[M+Na]+ 666.26082 244.1
[M-H]- 642.26432 253.7
[M+NH4]+ 661.30542 246.5
[M+K]+ 682.23476 241.8
[M+H-H2O]+ 626.26886 237.7
[M+HCOO]- 688.26980 255.0
[M+CH3COO]- 702.28545 271.4
[M+Na-2H]- 664.24627 248.5
[M]+ 643.27105 249.7
[M]- 643.27215 249.7
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.