CID 54681445

Schembl6964866

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1)C(C)C)SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CN=CC=C4)O

InChI

InChI=1S/C29H29NO4S/c1-18(2)22-9-12-24(19(3)4)27(14-22)35-28-25(31)15-26(34-29(28)32)21-7-10-23(11-8-21)33-17-20-6-5-13-30-16-20/h5-16,18-19,31H,17H2,1-4H3

InChIKey

ILNOYISDXWTCCB-UHFFFAOYSA-N

Compound name

3-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 12
Patents: 487.18173 Da
Monoisotopic Mass: 6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.18901	220.4
[M+Na]+	510.17095	227.0
[M-H]-	486.17445	231.2
[M+NH4]+	505.21555	224.4
[M+K]+	526.14489	221.6
[M+H-H2O]+	470.17899	208.7
[M+HCOO]-	532.17993	232.3
[M+CH3COO]-	546.19558	227.8
[M+Na-2H]-	508.15640	217.1
[M]+	487.18118	226.3
[M]-	487.18228	226.3

Literature stripe

Patent stripe