CID 54688061

Chembl118073

Structural Information

Molecular Formula
C30H45N3O11S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(COCCOCCOC)COCCOCCOC)O
InChI
InChI=1S/C30H45N3O11S/c1-5-25(23-7-6-8-24(17-23)32-45(36,37)27-19-33(2)22-31-27)28-26(34)18-30(44-29(28)35,20-42-15-13-40-11-9-38-3)21-43-16-14-41-12-10-39-4/h6-8,17,19,22,25,32,34H,5,9-16,18,20-21H2,1-4H3
InChIKey
ZXFJQNOLYXQJRS-UHFFFAOYSA-N
Compound name
N-[3-[1-[4-hydroxy-2,2-bis[2-(2-methoxyethoxy)ethoxymethyl]-6-oxo-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.27747 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.28475 246.6
[M+Na]+ 678.26669 246.2
[M-H]- 654.27019 251.2
[M+NH4]+ 673.31129 245.0
[M+K]+ 694.24063 246.8
[M+H-H2O]+ 638.27473 236.6
[M+HCOO]- 700.27567 255.8
[M+CH3COO]- 714.29132 265.0
[M+Na-2H]- 676.25214 246.4
[M]+ 655.27692 261.9
[M]- 655.27802 261.9
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.