CID 481367

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

Structural Information

Molecular Formula
C26H30N2O8S
SMILES
CC(C)CN(C(=O)C(=O)C(=O)C(CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C26H30N2O8S/c1-18(2)16-28(37(33,34)21-11-7-4-8-12-21)25(31)24(30)23(29)22(15-19-9-5-3-6-10-19)27-26(32)36-20-13-14-35-17-20/h3-12,18,20,22H,13-17H2,1-2H3,(H,27,32)/t20-,22?/m0/s1
InChIKey
OVBMWCGOXPGZLH-AIBWNMTMSA-N
Compound name
[(3S)-oxolan-3-yl] 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

530.1723 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17958 223.9
[M+Na]+ 553.16152 221.4
[M-H]- 529.16502 233.3
[M+NH4]+ 548.20612 227.9
[M+K]+ 569.13546 223.1
[M+H-H2O]+ 513.16956 215.2
[M+HCOO]- 575.17050 235.2
[M+CH3COO]- 589.18615 247.1
[M+Na-2H]- 551.14697 220.3
[M]+ 530.17175 228.0
[M]- 530.17285 228.0
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.