CID 54713193

[4-[[2-(4-acetylpiperazin-1-yl)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3h-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methyl-phenyl] n-ethylsulfamate

Structural Information

Molecular Formula
C32H43N3O8S2
SMILES
CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)N4CCN(CC4)C(=O)C)O)C(C)(C)C
InChI
InChI=1S/C32H43N3O8S2/c1-7-33-45(40,41)43-27-19-25(31(4,5)6)28(18-21(27)2)44-29-26(38)20-32(42-30(29)39,13-12-23-8-10-24(37)11-9-23)35-16-14-34(15-17-35)22(3)36/h8-11,18-19,33,37-38H,7,12-17,20H2,1-6H3
InChIKey
OPDGTZWYANKCGK-UHFFFAOYSA-N
Compound name
[4-[[2-(4-acetylpiperazin-1-yl)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N-ethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.24915 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.25643 248.9
[M+Na]+ 684.23837 249.0
[M-H]- 660.24187 253.7
[M+NH4]+ 679.28297 245.1
[M+K]+ 700.21231 245.8
[M+H-H2O]+ 644.24641 239.4
[M+HCOO]- 706.24735 245.6
[M+CH3COO]- 720.26300 266.9
[M+Na-2H]- 682.22382 249.0
[M]+ 661.24860 252.3
[M]- 661.24970 252.3
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.