CID 444705

Trazeolide

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C
InChI
InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1
InChIKey
YUTXECPABXNXPU-DJJJIMSYSA-N
Compound name
4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

250
Patents

316.20386 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 175.4
[M+Na]+ 339.19308 183.0
[M-H]- 315.19658 178.8
[M+NH4]+ 334.23768 195.0
[M+K]+ 355.16702 179.5
[M+H-H2O]+ 299.20112 171.4
[M+HCOO]- 361.20206 191.8
[M+CH3COO]- 375.21771 212.2
[M+Na-2H]- 337.17853 171.9
[M]+ 316.20331 178.8
[M]- 316.20441 178.8
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.