CID 5536

Trepibutone

Structural Information

Molecular Formula
C16H22O6
SMILES
CCOC1=CC(=C(C=C1C(=O)CCC(=O)O)OCC)OCC
InChI
InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKey
YPTFHLJNWSJXKG-UHFFFAOYSA-N
Compound name
4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

1274
Patents

310.14163 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14891 170.0
[M+Na]+ 333.13085 176.3
[M-H]- 309.13435 172.1
[M+NH4]+ 328.17545 184.2
[M+K]+ 349.10479 175.2
[M+H-H2O]+ 293.13889 163.1
[M+HCOO]- 355.13983 190.4
[M+CH3COO]- 369.15548 205.7
[M+Na-2H]- 331.11630 169.8
[M]+ 310.14108 177.8
[M]- 310.14218 177.8
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