CID 488058

2-[(2r,3s)-3-[[(2s)-2-acetamido-3-benzylsulfonyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-benzamide

Structural Information

Molecular Formula
C33H41N3O6S
SMILES
CC(=O)N[C@H](CS(=O)(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H41N3O6S/c1-23(37)34-29(22-43(41,42)21-25-15-9-6-10-16-25)32(40)35-28(19-24-13-7-5-8-14-24)30(38)20-26-17-11-12-18-27(26)31(39)36-33(2,3)4/h5-18,28-30,38H,19-22H2,1-4H3,(H,34,37)(H,35,40)(H,36,39)/t28-,29+,30+/m0/s1
InChIKey
FLURAUNOUCKUPK-FRXPANAUSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfonylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.2716 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.27888 242.5
[M+Na]+ 630.26082 238.2
[M-H]- 606.26432 247.6
[M+NH4]+ 625.30542 241.6
[M+K]+ 646.23476 235.7
[M+H-H2O]+ 590.26886 232.0
[M+HCOO]- 652.26980 251.0
[M+CH3COO]- 666.28545 263.7
[M+Na-2H]- 628.24627 240.7
[M]+ 607.27105 243.8
[M]- 607.27215 243.8
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.