CID 481368

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

Structural Information

Molecular Formula
C26H30N2O9S
SMILES
CC(C)CN(C(=O)C(=O)C(=O)C(CC1=CC=CC=C1)NC(=O)OC2COCOC2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C26H30N2O9S/c1-18(2)14-28(38(33,34)21-11-7-4-8-12-21)25(31)24(30)23(29)22(13-19-9-5-3-6-10-19)27-26(32)37-20-15-35-17-36-16-20/h3-12,18,20,22H,13-17H2,1-2H3,(H,27,32)
InChIKey
FFMCSYHZXCIOHR-UHFFFAOYSA-N
Compound name
1,3-dioxan-5-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

546.1672 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.17448 224.1
[M+Na]+ 569.15642 220.6
[M-H]- 545.15992 233.2
[M+NH4]+ 564.20102 223.9
[M+K]+ 585.13036 224.0
[M+H-H2O]+ 529.16446 214.0
[M+HCOO]- 591.16540 232.7
[M+CH3COO]- 605.18105 251.0
[M+Na-2H]- 567.14187 222.9
[M]+ 546.16665 227.7
[M]- 546.16775 227.7
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.