CID 54711646

Schembl7400471

Structural Information

Molecular Formula
C30H41N3O5S
SMILES
CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4CC4)CCC5CC5)O
InChI
InChI=1S/C30H41N3O5S/c1-29(2,3)27(22-6-5-7-23(16-22)32-39(36,37)25-18-33(4)19-31-25)26-24(34)17-30(38-28(26)35,14-12-20-8-9-20)15-13-21-10-11-21/h5-7,16,18-21,27,32,34H,8-15,17H2,1-4H3
InChIKey
STHZIMXCCJAYPV-UHFFFAOYSA-N
Compound name
N-[3-[1-[2,2-bis(2-cyclopropylethyl)-4-hydroxy-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

13
Patents

555.2767 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.28398 219.6
[M+Na]+ 578.26592 222.4
[M-H]- 554.26942 229.1
[M+NH4]+ 573.31052 214.3
[M+K]+ 594.23986 219.8
[M+H-H2O]+ 538.27396 214.7
[M+HCOO]- 600.27490 225.7
[M+CH3COO]- 614.29055 250.3
[M+Na-2H]- 576.25137 217.0
[M]+ 555.27615 227.2
[M]- 555.27725 227.2
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.