CID 54688900

N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3h-pyran-5-yl)methyl]phenyl]-1-methyl-imidazole-4-sulfonamide

Structural Information

Molecular Formula
C25H33N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CN(C=N4)C)O)CCC
InChI
InChI=1S/C25H33N3O5S/c1-4-11-25(12-5-2)14-20(29)23(24(30)33-25)22(17-9-10-17)18-7-6-8-19(13-18)27-34(31,32)21-15-28(3)16-26-21/h6-8,13,15-17,22,27,29H,4-5,9-12,14H2,1-3H3
InChIKey
YUCPJAAJLZXQOZ-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

487.21408 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.22136 210.7
[M+Na]+ 510.20330 217.1
[M-H]- 486.20680 220.0
[M+NH4]+ 505.24790 212.8
[M+K]+ 526.17724 212.6
[M+H-H2O]+ 470.21134 203.5
[M+HCOO]- 532.21228 221.1
[M+CH3COO]- 546.22793 237.5
[M+Na-2H]- 508.18875 209.4
[M]+ 487.21353 217.8
[M]- 487.21463 217.8
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.