CID 54688038

Schembl8008855

Structural Information

Molecular Formula
C34H41NO8S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)N(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC(=CC=C3)O)CCC4=CC(=CC=C4)O)O
InChI
InChI=1S/C34H41NO8S2/c1-22-17-30(27(33(2,3)4)20-29(22)43-45(40,41)35(5)6)44-31-28(38)21-34(42-32(31)39,15-13-23-9-7-11-25(36)18-23)16-14-24-10-8-12-26(37)19-24/h7-12,17-20,36-38H,13-16,21H2,1-6H3
InChIKey
WNDPJOYVXFZFMH-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(3-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N,N-dimethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

655.22736 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.23464 250.4
[M+Na]+ 678.21658 252.2
[M-H]- 654.22008 258.5
[M+NH4]+ 673.26118 249.6
[M+K]+ 694.19052 249.4
[M+H-H2O]+ 638.22462 240.4
[M+HCOO]- 700.22556 252.6
[M+CH3COO]- 714.24121 266.9
[M+Na-2H]- 676.20203 251.4
[M]+ 655.22681 258.1
[M]- 655.22791 258.1
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.