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]+ 361.164576 183.0
[M+Na]+ 383.146518 191.3
[M-H]- 359.150024 187.4
[M+NH4]+ 378.191123 196.5
[M+K]+ 399.120458 190.7
[M+H-H2O]+ 343.154560 177.1
[M+HCOO]- 405.155501 193.3
[M+CH3COO]- 419.171151 218.2
[M+Na-2H]- 381.131966 184.2
[M]+ 360.15675142 187.0
[M]- 360.15784858 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.