CID 371048

Nsc644944

Structural Information

Molecular Formula
C44H42O14S2
SMILES
COC1=C(C(=CC(=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)COS(=O)(=O)O)C4=C(C(=C(C=C4COS(=O)(=O)O)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC
InChI
InChI=1S/C44H42O14S2/c1-51-43-39(35(29-57-59(45,46)47)23-37(53-25-31-15-7-3-8-16-31)41(43)55-27-33-19-11-5-12-20-33)40-36(30-58-60(48,49)50)24-38(54-26-32-17-9-4-10-18-32)42(44(40)52-2)56-28-34-21-13-6-14-22-34/h3-24H,25-30H2,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKey
JICVWXSLOCBTHB-UHFFFAOYSA-N
Compound name
[3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.2016 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.20888 287.1
[M+Na]+ 881.19082 284.4
[M-H]- 857.19432 298.8
[M+NH4]+ 876.23542 275.2
[M+K]+ 897.16476 285.3
[M+H-H2O]+ 841.19886 270.8
[M+HCOO]- 903.19980 292.1
[M+CH3COO]- 917.21545 290.4
[M+Na-2H]- 879.17627 291.0
[M]+ 858.20105 299.5
[M]- 858.20215 299.5
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.