CID 54720010

Chembl15053

Structural Information

Molecular Formula
C23H23NO4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1CSC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C23H23NO4S/c1-23(2,3)24-21(26)17-12-8-7-11-16(17)14-29-20-18(25)13-19(28-22(20)27)15-9-5-4-6-10-15/h4-13,25H,14H2,1-3H3,(H,24,26)
InChIKey
DVNYRUINGXRVIL-UHFFFAOYSA-N
Compound name
N-tert-butyl-2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.13477 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14205 198.9
[M+Na]+ 432.12399 205.5
[M-H]- 408.12749 208.2
[M+NH4]+ 427.16859 207.6
[M+K]+ 448.09793 200.9
[M+H-H2O]+ 392.13203 189.7
[M+HCOO]- 454.13297 213.7
[M+CH3COO]- 468.14862 222.8
[M+Na-2H]- 430.10944 200.3
[M]+ 409.13422 203.1
[M]- 409.13532 203.1
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.