CID 508030

Cordato-oblongic acid methylester

Structural Information

Molecular Formula
C21H26O6
SMILES
C[C@H]1[C@@H](OC2=C(C1=O)C(=C3C=CC(OC3=C2C(C)CC(=O)OC)(C)C)O)C
InChI
InChI=1S/C21H26O6/c1-10(9-14(22)25-6)15-19-13(7-8-21(4,5)27-19)18(24)16-17(23)11(2)12(3)26-20(15)16/h7-8,10-12,24H,9H2,1-6H3/t10?,11-,12-/m0/s1
InChIKey
XTKUXKSLSNDPOT-RAMGSTBQSA-N
Compound name
methyl 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.17294 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18022 186.9
[M+Na]+ 397.16216 195.3
[M-H]- 373.16566 192.5
[M+NH4]+ 392.20676 200.6
[M+K]+ 413.13610 195.3
[M+H-H2O]+ 357.17020 180.5
[M+HCOO]- 419.17114 198.4
[M+CH3COO]- 433.18679 222.6
[M+Na-2H]- 395.14761 188.0
[M]+ 374.17239 192.8
[M]- 374.17349 192.8
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.