CID 54689048

Chembl70386

Structural Information

Molecular Formula
C27H35NO7S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)N(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C27H35NO7S2/c1-17-14-23(20(26(2,3)4)15-22(17)35-37(32,33)28(6)7)36-24-21(30)16-27(5,34-25(24)31)13-12-18-8-10-19(29)11-9-18/h8-11,14-15,29-30H,12-13,16H2,1-7H3
InChIKey
ZDENVYHYJFERMP-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,N-dimethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.1855 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.19278 224.7
[M+Na]+ 572.17472 228.8
[M-H]- 548.17822 232.0
[M+NH4]+ 567.21932 229.6
[M+K]+ 588.14866 226.2
[M+H-H2O]+ 532.18276 216.6
[M+HCOO]- 594.18370 229.2
[M+CH3COO]- 608.19935 249.5
[M+Na-2H]- 570.16017 226.1
[M]+ 549.18495 232.9
[M]- 549.18605 232.9
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.