CID 54713208

1-methyl-1h-imidazole-4-sulfonic acid {3-[1-(6,6-di-adamantan-1-yl-4-hydroxy-2-oxo-5,6-dihydro-2h-pyran-3-yl)propyl]phenyl}-mide

Structural Information

Molecular Formula
C38H49N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8)O
InChI
InChI=1S/C38H49N3O5S/c1-3-31(29-5-4-6-30(13-29)40-47(44,45)33-21-41(2)22-39-33)34-32(42)20-38(46-35(34)43,36-14-23-7-24(15-36)9-25(8-23)16-36)37-17-26-10-27(18-37)12-28(11-26)19-37/h4-6,13,21-28,31,40,42H,3,7-12,14-20H2,1-2H3
InChIKey
HWYLYFNNYKRBLX-UHFFFAOYSA-N
Compound name
N-[3-[1-[2,2-bis(1-adamantyl)-4-hydroxy-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

659.3393 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.34658 200.6
[M+Na]+ 682.32852 190.1
[M-H]- 658.33202 191.4
[M+NH4]+ 677.37312 208.5
[M+K]+ 698.30246 189.3
[M+H-H2O]+ 642.33656 182.6
[M+HCOO]- 704.33750 178.7
[M+CH3COO]- 718.35315 196.2
[M+Na-2H]- 680.31397 207.9
[M]+ 659.33875 200.4
[M]- 659.33985 200.4
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.