CID 481365

1,3-dioxan-5-yl n-[4-[benzenesulfonyl(cyclopentylmethyl)amino]-1-benzyl-2,3,4-trioxo-butyl]carbamate

Structural Information

Molecular Formula
C28H32N2O9S
SMILES
C1CCC(C1)CN(C(=O)C(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)OC3COCOC3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H32N2O9S/c31-25(24(15-20-9-3-1-4-10-20)29-28(34)39-22-17-37-19-38-18-22)26(32)27(33)30(16-21-11-7-8-12-21)40(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)
InChIKey
JVLYQFKBDXEJQA-UHFFFAOYSA-N
Compound name
1,3-dioxan-5-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

572.18286 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.19014 228.4
[M+Na]+ 595.17208 223.5
[M-H]- 571.17558 240.2
[M+NH4]+ 590.21668 228.6
[M+K]+ 611.14602 226.6
[M+H-H2O]+ 555.18012 219.5
[M+HCOO]- 617.18106 236.7
[M+CH3COO]- 631.19671 252.6
[M+Na-2H]- 593.15753 226.0
[M]+ 572.18231 229.0
[M]- 572.18341 229.0
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.