CID 4645899

868255-47-4

Structural Information

Molecular Formula
C23H28O3S
SMILES
CC1=CC=C(C=C1)C(=O)CC(C(=O)O)SCC2=C(C(=C(C(=C2C)C)C)C)C
InChI
InChI=1S/C23H28O3S/c1-13-7-9-19(10-8-13)21(24)11-22(23(25)26)27-12-20-17(5)15(3)14(2)16(4)18(20)6/h7-10,22H,11-12H2,1-6H3,(H,25,26)
InChIKey
JWFSVTLJAVMRQO-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1759 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.18318 190.3
[M+Na]+ 407.16512 197.1
[M-H]- 383.16862 196.0
[M+NH4]+ 402.20972 202.5
[M+K]+ 423.13906 191.9
[M+H-H2O]+ 367.17316 182.9
[M+HCOO]- 429.17410 202.7
[M+CH3COO]- 443.18975 224.3
[M+Na-2H]- 405.15057 183.7
[M]+ 384.17535 196.5
[M]- 384.17645 196.5
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.