CID 14378646

Albaspidin aa

Structural Information

Molecular Formula
C21H24O8
SMILES
CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
InChI
InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h24-27H,7H2,1-6H3
InChIKey
OBCJMBQBESJUST-UHFFFAOYSA-N
Compound name
2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

404.14713 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.154406 180.9
[M+Na]+ 427.136348 190.9
[M-H]- 403.139854 184.1
[M+NH4]+ 422.180953 194.3
[M+K]+ 443.110288 189.0
[M+H-H2O]+ 387.144390 177.6
[M+HCOO]- 449.145331 194.0
[M+CH3COO]- 463.160981 223.5
[M+Na-2H]- 425.121796 177.7
[M]+ 404.14658142 185.4
[M]- 404.14767858 185.4
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