CID 481363

4-[(tert-butoxy)carbonylamino]-n-(cyclopentylmethyl)-2,3-dioxo-5-phenyl-n-(phenylsulfonyl)pentanamide

Structural Information

Molecular Formula
C28H34N2O7S
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)C(=O)N(CC2CCCC2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C28H34N2O7S/c1-28(2,3)37-27(34)29-23(18-20-12-6-4-7-13-20)24(31)25(32)26(33)30(19-21-14-10-11-15-21)38(35,36)22-16-8-5-9-17-22/h4-9,12-13,16-17,21,23H,10-11,14-15,18-19H2,1-3H3,(H,29,34)
InChIKey
MSDZWEGHTGVDIC-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-[benzenesulfonyl(cyclopentylmethyl)amino]-3,4,5-trioxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2087 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.21598 227.1
[M+Na]+ 565.19792 224.4
[M-H]- 541.20142 235.7
[M+NH4]+ 560.24252 232.2
[M+K]+ 581.17186 224.3
[M+H-H2O]+ 525.20596 218.6
[M+HCOO]- 587.20690 237.9
[M+CH3COO]- 601.22255 248.8
[M+Na-2H]- 563.18337 224.3
[M]+ 542.20815 230.0
[M]- 542.20925 230.0
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.