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]+ 491.227556 209.3
[M+Na]+ 513.209498 214.3
[M-H]- 489.213004 217.5
[M+NH4]+ 508.254103 220.8
[M+K]+ 529.183438 215.0
[M+H-H2O]+ 473.217540 207.3
[M+HCOO]- 535.218481 216.0
[M+CH3COO]- 549.234131 235.3
[M+Na-2H]- 511.194946 206.7
[M]+ 490.21973142 212.8
[M]- 490.22082858 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.