CID 54689017

Chembl122480

Structural Information

Molecular Formula
C27H26O3S
SMILES
CC1=CC(=C(C=C1)C(C)C)SC2=C(CC(OC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H26O3S/c1-18(2)22-15-14-19(3)16-24(22)31-25-23(28)17-27(30-26(25)29,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,28H,17H2,1-3H3
InChIKey
BNVPNBBOYQBBCH-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

430.16028 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16756 204.9
[M+Na]+ 453.14950 211.4
[M-H]- 429.15300 216.6
[M+NH4]+ 448.19410 214.6
[M+K]+ 469.12344 206.2
[M+H-H2O]+ 413.15754 194.8
[M+HCOO]- 475.15848 217.1
[M+CH3COO]- 489.17413 213.6
[M+Na-2H]- 451.13495 203.7
[M]+ 430.15973 206.4
[M]- 430.16083 206.4
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