CID 472451

Allyl n-[(1s,2r)-3-[(4-acetamidophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C26H35N3O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC=C)O)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C
InChI
InChI=1S/C26H35N3O6S/c1-5-15-35-26(32)28-24(16-21-9-7-6-8-10-21)25(31)18-29(17-19(2)3)36(33,34)23-13-11-22(12-14-23)27-20(4)30/h5-14,19,24-25,31H,1,15-18H2,2-4H3,(H,27,30)(H,28,32)/t24-,25+/m0/s1
InChIKey
XHWGPTJONKKWOF-LOSJGSFVSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2247 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.23198 223.8
[M+Na]+ 540.21392 221.8
[M-H]- 516.21742 228.0
[M+NH4]+ 535.25852 227.8
[M+K]+ 556.18786 220.0
[M+H-H2O]+ 500.22196 213.8
[M+HCOO]- 562.22290 236.2
[M+CH3COO]- 576.23855 249.9
[M+Na-2H]- 538.19937 220.5
[M]+ 517.22415 227.8
[M]- 517.22525 227.8
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.