CID 54681447

Schembl6963575

Structural Information

Molecular Formula
C27H25NO4S
SMILES
CC(C)(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CN=CC=C4)O
InChI
InChI=1S/C27H25NO4S/c1-27(2,3)21-8-4-5-9-24(21)33-25-22(29)15-23(32-26(25)30)19-10-12-20(13-11-19)31-17-18-7-6-14-28-16-18/h4-16,29H,17H2,1-3H3
InChIKey
VOXFKAJBHSYBQN-UHFFFAOYSA-N
Compound name
3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

459.15042 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15770 213.4
[M+Na]+ 482.13964 221.3
[M-H]- 458.14314 224.5
[M+NH4]+ 477.18424 218.7
[M+K]+ 498.11358 215.7
[M+H-H2O]+ 442.14768 202.1
[M+HCOO]- 504.14862 226.6
[M+CH3COO]- 518.16427 221.8
[M+Na-2H]- 480.12509 214.7
[M]+ 459.14987 218.7
[M]- 459.15097 218.7
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