CID 24892745

Deoxylimononate d-ring-lactone(2-)

Structural Information

Molecular Formula
C26H34O9
SMILES
CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)O)(C)C)CC(=O)O)CO)C)C4=COC=C4
InChI
InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/s1
InChIKey
BQKCYOXFBVKBDA-DYNITIQCSA-N
Compound name
2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxymethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.22028 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22756 209.3
[M+Na]+ 513.20950 214.3
[M-H]- 489.21300 217.5
[M+NH4]+ 508.25410 220.8
[M+K]+ 529.18344 215.0
[M+H-H2O]+ 473.21754 207.3
[M+HCOO]- 535.21848 216.0
[M+CH3COO]- 549.23413 235.3
[M+Na-2H]- 511.19495 206.7
[M]+ 490.21973 212.8
[M]- 490.22083 212.8
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.