CID 508029

Cordato-oblongic acid

Structural Information

Molecular Formula
C20H24O6
SMILES
C[C@H]1[C@@H](OC2=C(C1=O)C(=C3C=CC(OC3=C2C(C)CC(=O)O)(C)C)O)C
InChI
InChI=1S/C20H24O6/c1-9(8-13(21)22)14-18-12(6-7-20(4,5)26-18)17(24)15-16(23)10(2)11(3)25-19(14)15/h6-7,9-11,24H,8H2,1-5H3,(H,21,22)/t9?,10-,11-/m0/s1
InChIKey
MRVZBYVLLGHZED-DVRYWGNFSA-N
Compound name
3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1573 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16458 183.0
[M+Na]+ 383.14652 191.3
[M-H]- 359.15002 187.4
[M+NH4]+ 378.19112 196.5
[M+K]+ 399.12046 190.7
[M+H-H2O]+ 343.15456 177.1
[M+HCOO]- 405.15550 193.3
[M+CH3COO]- 419.17115 218.2
[M+Na-2H]- 381.13197 184.2
[M]+ 360.15675 187.0
[M]- 360.15785 187.0
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.