CID 54714094

Schembl7406864

Structural Information

Molecular Formula
C30H34N2O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5)O)CCC
InChI
InChI=1S/C30H34N2O5S/c1-3-15-30(16-4-2)19-24(33)27(29(34)37-30)26(20-13-14-20)22-9-5-11-23(18-22)32-38(35,36)25-12-6-8-21-10-7-17-31-28(21)25/h5-12,17-18,20,26,32-33H,3-4,13-16,19H2,1-2H3
InChIKey
TXDNOBMPWQCKJQ-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]quinoline-8-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

534.2189 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.22618 221.2
[M+Na]+ 557.20812 226.5
[M-H]- 533.21162 231.0
[M+NH4]+ 552.25272 221.2
[M+K]+ 573.18206 222.2
[M+H-H2O]+ 517.21616 211.7
[M+HCOO]- 579.21710 230.0
[M+CH3COO]- 593.23275 247.2
[M+Na-2H]- 555.19357 223.1
[M]+ 534.21835 226.9
[M]- 534.21945 226.9
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.