CID 46919489

Eucapsitrione

Structural Information

Molecular Formula
C21H10O6
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O
InChI
InChI=1S/C21H10O6/c22-12-5-1-3-8-14-10(19(25)15(8)12)7-11-17(20(14)26)21(27)16-9(18(11)24)4-2-6-13(16)23/h1-7,22-23,26H
InChIKey
SQYXINNIHPQYPE-UHFFFAOYSA-N
Compound name
2,8,19-trihydroxypentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-10,14,21-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

358.04773 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05501 177.2
[M+Na]+ 381.03695 192.1
[M-H]- 357.04045 183.7
[M+NH4]+ 376.08155 194.5
[M+K]+ 397.01089 185.8
[M+H-H2O]+ 341.04499 170.8
[M+HCOO]- 403.04593 196.3
[M+CH3COO]- 417.06158 189.8
[M+Na-2H]- 379.02240 183.0
[M]+ 358.04718 184.4
[M]- 358.04828 184.4
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