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 206.9
[M+Na]+ 521.16296 210.3
[M-H]- 497.16646 208.0
[M+NH4]+ 516.20756 218.4
[M+K]+ 537.13690 210.6
[M+H-H2O]+ 481.17100 206.6
[M+HCOO]- 543.17194 208.2
[M+CH3COO]- 557.18759 226.1
[M+Na-2H]- 519.14841 207.5
[M]+ 498.17319 206.6
[M]- 498.17429 206.6
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.