CID 481366

Tert-butyl n-[4-[benzenesulfonyl(isobutyl)amino]-1-benzyl-2,3,4-trioxo-butyl]carbamate

Structural Information

Molecular Formula
C26H32N2O7S
SMILES
CC(C)CN(C(=O)C(=O)C(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C26H32N2O7S/c1-18(2)17-28(36(33,34)20-14-10-7-11-15-20)24(31)23(30)22(29)21(16-19-12-8-6-9-13-19)27-25(32)35-26(3,4)5/h6-15,18,21H,16-17H2,1-5H3,(H,27,32)
InChIKey
WWZOJBBXIMHUKJ-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-[benzenesulfonyl(2-methylpropyl)amino]-3,4,5-trioxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.193 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20028 219.2
[M+Na]+ 539.18222 218.0
[M-H]- 515.18572 225.0
[M+NH4]+ 534.22682 224.0
[M+K]+ 555.15616 218.3
[M+H-H2O]+ 499.19026 210.2
[M+HCOO]- 561.19120 230.2
[M+CH3COO]- 575.20685 247.2
[M+Na-2H]- 537.16767 217.4
[M]+ 516.19245 225.2
[M]- 516.19355 225.2
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.