CID 481253

Benzyl n-[(1r)-1-benzyl-4-[benzyl-(4-methoxyphenyl)sulfonyl-amino]-3,3-difluoro-2-oxo-butyl]carbamate

Structural Information

Molecular Formula
C33H32F2N2O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)CC(C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)(F)F
InChI
InChI=1S/C33H32F2N2O6S/c1-42-28-17-19-29(20-18-28)44(40,41)37(22-26-13-7-3-8-14-26)24-33(34,35)31(38)30(21-25-11-5-2-6-12-25)36-32(39)43-23-27-15-9-4-10-16-27/h2-20,30H,21-24H2,1H3,(H,36,39)/t30-/m1/s1
InChIKey
AKOYGMVBWZRQHO-SSEXGKCCSA-N
Compound name
benzyl N-[(2R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-4,4-difluoro-3-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1949 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.20218 244.8
[M+Na]+ 645.18412 243.9
[M-H]- 621.18762 253.2
[M+NH4]+ 640.22872 244.2
[M+K]+ 661.15806 240.4
[M+H-H2O]+ 605.19216 230.4
[M+HCOO]- 667.19310 255.8
[M+CH3COO]- 681.20875 263.6
[M+Na-2H]- 643.16957 245.5
[M]+ 622.19435 247.3
[M]- 622.19545 247.3
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.