CID 467655

Chembl328036

Structural Information

Molecular Formula
C34H43N3O8S2
SMILES
CCN(C1=CC=CC=C1)S(=O)(=O)CC[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H43N3O8S2/c1-5-37(27-19-13-8-14-20-27)47(42,43)22-21-29-30(45-29)28(23-25-15-9-6-10-16-25)35-32(38)31(34(2,3)46(4,40)41)36-33(39)44-24-26-17-11-7-12-18-26/h6-20,28-31H,5,21-24H2,1-4H3,(H,35,38)(H,36,39)/t28-,29-,30+,31+/m0/s1
InChIKey
WWBIGOPFAHCDMX-SYQUUIDJSA-N
Compound name
benzyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[ethyl(phenyl)sulfamoyl]ethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.24915 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.25643 240.1
[M+Na]+ 708.23837 237.1
[M-H]- 684.24187 250.0
[M+NH4]+ 703.28297 232.3
[M+K]+ 724.21231 235.8
[M+H-H2O]+ 668.24641 230.7
[M+HCOO]- 730.24735 246.7
[M+CH3COO]- 744.26300 274.8
[M+Na-2H]- 706.22382 245.1
[M]+ 685.24860 249.2
[M]- 685.24970 249.2
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.