CID 481364

[(3s)-tetrahydrofuran-3-yl] n-[4-[benzenesulfonyl(cyclopentylmethyl)amino]-1-benzyl-2,3,4-trioxo-butyl]carbamate

Structural Information

Molecular Formula
C28H32N2O8S
SMILES
C1CCC(C1)CN(C(=O)C(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)O[C@H]3CCOC3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H32N2O8S/c31-25(24(17-20-9-3-1-4-10-20)29-28(34)38-22-15-16-37-19-22)26(32)27(33)30(18-21-11-7-8-12-21)39(35,36)23-13-5-2-6-14-23/h1-6,9-10,13-14,21-22,24H,7-8,11-12,15-19H2,(H,29,34)/t22-,24?/m0/s1
InChIKey
HLQFMQFFCAOWAZ-OWJIYDKWSA-N
Compound name
[(3S)-oxolan-3-yl] 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

556.1879 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.19518 228.9
[M+Na]+ 579.17712 225.0
[M-H]- 555.18062 241.2
[M+NH4]+ 574.22172 233.3
[M+K]+ 595.15106 226.6
[M+H-H2O]+ 539.18516 221.4
[M+HCOO]- 601.18610 240.1
[M+CH3COO]- 615.20175 248.8
[M+Na-2H]- 577.16257 224.0
[M]+ 556.18735 230.2
[M]- 556.18845 230.2
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.