CID 131752423

Musabalbisiane b

Structural Information

Molecular Formula
C23H30O12
SMILES
C1C[C@@]2([C@@]3(C[C@H](O[C@H]3O)C4=COC=C4)[C@@H](C[C@H]([C@@]2([C@]([C@@H]1O)(CC(=O)O)C=O)C(=O)O)O)CO)CO
InChI
InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1
InChIKey
DGMXGJQMPUKDQN-VLGBJMDQSA-N
Compound name
(2'R,3R,4S,4aR,5R,5'S,7R,8R,8aS)-4-(carboxymethyl)-4-formyl-5'-(furan-3-yl)-2',3,5-trihydroxy-7,8a-bis(hydroxymethyl)spiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.17374 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.18102 200.6
[M+Na]+ 521.16296 201.6
[M+NH4]+ 516.20756 206.0
[M+K]+ 537.13690 200.8
[M-H]- 497.16646 198.6
[M+Na-2H]- 519.14841 200.4
[M]+ 498.17319 199.8
[M]- 498.17429 199.8
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.