CID 53231520

Chembl5267692

Structural Information

Molecular Formula
C20H22O7
SMILES
C/C=C(\C)/C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C(=O)O3)C)C(=CC2=O)C)C(=O)O
InChI
InChI=1S/C20H22O7/c1-5-8(2)19(24)26-13-7-11(18(22)23)16-12(21)6-9(3)14(16)17-15(13)10(4)20(25)27-17/h5-6,10,13-15,17H,7H2,1-4H3,(H,22,23)/b8-5+/t10-,13-,14+,15-,17-/m1/s1
InChIKey
TZTNBBJNIUDTRA-CWXVXMPOSA-N
Compound name
(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.13657 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14385 182.3
[M+Na]+ 397.12579 188.3
[M-H]- 373.12929 188.9
[M+NH4]+ 392.17039 197.6
[M+K]+ 413.09973 190.1
[M+H-H2O]+ 357.13383 180.3
[M+HCOO]- 419.13477 196.2
[M+CH3COO]- 433.15042 219.1
[M+Na-2H]- 395.11124 177.1
[M]+ 374.13602 183.7
[M]- 374.13712 183.7
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.