CID 478728

Chembl269573

Structural Information

Molecular Formula
C20H25NO6
SMILES
CC1=CC(=O)N(C2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H25NO6/c1-10-9-13(22)21(18(25)27-19(2,3)4)15-11(10)7-8-12-14(15)16(23)17(24)20(5,6)26-12/h7-9,16-17,23-24H,1-6H3/t16-,17-/m1/s1
InChIKey
AFVUFPACJOSAJM-IAGOWNOFSA-N
Compound name
tert-butyl (9R,10R)-9,10-dihydroxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.16818 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17546 187.5
[M+Na]+ 398.15740 197.4
[M-H]- 374.16090 190.5
[M+NH4]+ 393.20200 200.8
[M+K]+ 414.13134 195.9
[M+H-H2O]+ 358.16544 181.3
[M+HCOO]- 420.16638 198.3
[M+CH3COO]- 434.18203 217.7
[M+Na-2H]- 396.14285 191.3
[M]+ 375.16763 192.7
[M]- 375.16873 192.7
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

No patent data available for this compound.