CID 54689014

Chembl125506

Structural Information

Molecular Formula
C27H26O3S
SMILES
CCC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H26O3S/c1-3-19(2)22-16-10-11-17-24(22)31-25-23(28)18-27(30-26(25)29,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,19,28H,3,18H2,1-2H3
InChIKey
ZVRSQAPYZBNWMK-UHFFFAOYSA-N
Compound name
5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

430.16028 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16756 205.2
[M+Na]+ 453.14950 210.9
[M-H]- 429.15300 216.5
[M+NH4]+ 448.19410 214.6
[M+K]+ 469.12344 205.5
[M+H-H2O]+ 413.15754 195.0
[M+HCOO]- 475.15848 217.5
[M+CH3COO]- 489.17413 213.5
[M+Na-2H]- 451.13495 204.6
[M]+ 430.15973 206.2
[M]- 430.16083 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe