CID 54713189

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

Structural Information

Molecular Formula
C35H43NO10S2
SMILES
CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC(=C(C=C3)O)OC)C4=CC=C(C=C4)OCCO)O)C(C)(C)C
InChI
InChI=1S/C35H43NO10S2/c1-7-36-48(41,42)46-29-20-26(34(3,4)5)31(18-22(29)2)47-32-28(39)21-35(45-33(32)40,24-9-11-25(12-10-24)44-17-16-37)15-14-23-8-13-27(38)30(19-23)43-6/h8-13,18-20,36-39H,7,14-17,21H2,1-6H3
InChIKey
TXZOILBTBOEANA-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.23285 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.24013 258.9
[M+Na]+ 724.22207 259.4
[M-H]- 700.22557 265.4
[M+NH4]+ 719.26667 255.4
[M+K]+ 740.19601 257.4
[M+H-H2O]+ 684.23011 248.3
[M+HCOO]- 746.23105 260.4
[M+CH3COO]- 760.24670 272.9
[M+Na-2H]- 722.20752 260.9
[M]+ 701.23230 268.6
[M]- 701.23340 268.6
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.