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

1
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

patents stripe