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

246
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

literature stripe

Patent stripe

patents stripe