CID 54689047

Chembl71472

Structural Information

Molecular Formula
C27H35NO7S2
SMILES
CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O)C(C)(C)C
InChI
InChI=1S/C27H35NO7S2/c1-7-28-37(32,33)35-22-15-20(26(3,4)5)23(14-17(22)2)36-24-21(30)16-27(6,34-25(24)31)13-12-18-8-10-19(29)11-9-18/h8-11,14-15,28-30H,7,12-13,16H2,1-6H3
InChIKey
PHOOZZNBKOZIBZ-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.1855 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.19278 225.7
[M+Na]+ 572.17472 229.7
[M-H]- 548.17822 231.6
[M+NH4]+ 567.21932 230.0
[M+K]+ 588.14866 225.6
[M+H-H2O]+ 532.18276 217.6
[M+HCOO]- 594.18370 229.7
[M+CH3COO]- 608.19935 246.7
[M+Na-2H]- 570.16017 227.6
[M]+ 549.18495 232.7
[M]- 549.18605 232.7
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.