CID 54711634

Schembl7403056

Structural Information

Molecular Formula
C28H41N3O5S
SMILES
CC(C)CC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)C(C)(C)C)O)CC(C)C
InChI
InChI=1S/C28H41N3O5S/c1-18(2)13-28(14-19(3)4)15-22(32)24(26(33)36-28)25(27(5,6)7)20-10-9-11-21(12-20)30-37(34,35)23-16-31(8)17-29-23/h9-12,16-19,25,30,32H,13-15H2,1-8H3
InChIKey
OADRMKHZZGGHSL-UHFFFAOYSA-N
Compound name
N-[3-[1-[4-hydroxy-2,2-bis(2-methylpropyl)-6-oxo-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

531.2767 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.28398 226.2
[M+Na]+ 554.26592 229.4
[M-H]- 530.26942 232.3
[M+NH4]+ 549.31052 231.0
[M+K]+ 570.23986 227.3
[M+H-H2O]+ 514.27396 219.0
[M+HCOO]- 576.27490 231.8
[M+CH3COO]- 590.29055 248.3
[M+Na-2H]- 552.25137 223.3
[M]+ 531.27615 231.5
[M]- 531.27725 231.5
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.