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

11
Patents

294.07394 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08122 160.4
[M+Na]+ 317.06316 168.3
[M-H]- 293.06666 163.0
[M+NH4]+ 312.10776 177.1
[M+K]+ 333.03710 165.9
[M+H-H2O]+ 277.07120 156.5
[M+HCOO]- 339.07214 173.0
[M+CH3COO]- 353.08779 192.8
[M+Na-2H]- 315.04861 162.5
[M]+ 294.07339 158.3
[M]- 294.07449 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