CID 44237194

Cyclic dehypoxanthinylfutalosinate(1-)

Structural Information

Molecular Formula
C14H14O7
SMILES
C1C[C@]2([C@H]([C@H](C(O2)O)O)O)C3=C(C1=O)C=C(C=C3)C(=O)O
InChI
InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/t10-,11+,13?,14-/m1/s1
InChIKey
BAUPPZJHTWBQAS-ZZWXXDIBSA-N
Compound name
(3'S,4'R,5R)-3',4',5'-trihydroxy-8-oxospiro[6,7-dihydronaphthalene-5,2'-oxolane]-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

294.07394 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.081216 160.4
[M+Na]+ 317.063158 168.3
[M-H]- 293.066664 163.0
[M+NH4]+ 312.107763 177.1
[M+K]+ 333.037098 165.9
[M+H-H2O]+ 277.071200 156.5
[M+HCOO]- 339.072141 173.0
[M+CH3COO]- 353.087791 192.8
[M+Na-2H]- 315.048606 162.5
[M]+ 294.07339142 158.3
[M]- 294.07448858 158.3
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

patents stripe