CID 54713186

Zopfknsfjmqhrz-uhfffaoysa-n

Structural Information

Molecular Formula
C34H41NO8S2
SMILES
CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(C)(C)C
InChI
InChI=1S/C34H41NO8S2/c1-6-35-45(40,41)43-29-20-27(33(3,4)5)30(19-22(29)2)44-31-28(38)21-34(42-32(31)39,17-15-23-7-11-25(36)12-8-23)18-16-24-9-13-26(37)14-10-24/h7-14,19-20,35-38H,6,15-18,21H2,1-5H3
InChIKey
ZOPFKNSFJMQHRZ-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

655.22736 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.23464 250.9
[M+Na]+ 678.21658 252.6
[M-H]- 654.22008 257.6
[M+NH4]+ 673.26118 249.5
[M+K]+ 694.19052 248.4
[M+H-H2O]+ 638.22462 240.9
[M+HCOO]- 700.22556 252.6
[M+CH3COO]- 714.24121 264.3
[M+Na-2H]- 676.20203 252.3
[M]+ 655.22681 257.4
[M]- 655.22791 257.4
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.