CID 131752422

Musabalbisiane a

Structural Information

Molecular Formula
C23H28O12
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)O)C=O)O)CO)C=O
InChI
InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1
InChIKey
OCCSGWHBAQZQOW-ZUKDTQBBSA-N
Compound name
(1S,2R,2'R,4aS,5R,5'S,6R,8R,8aR)-1-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2,2',8-trihydroxy-6-(hydroxymethyl)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.15808 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.16536 200.0
[M+Na]+ 519.14730 201.5
[M+NH4]+ 514.19190 205.4
[M+K]+ 535.12124 200.3
[M-H]- 495.15080 198.2
[M+Na-2H]- 517.13275 200.2
[M]+ 496.15753 199.3
[M]- 496.15863 199.3
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.