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 204.7
[M+Na]+ 519.14730 208.8
[M-H]- 495.15080 207.1
[M+NH4]+ 514.19190 216.9
[M+K]+ 535.12124 209.1
[M+H-H2O]+ 479.15534 204.3
[M+HCOO]- 541.15628 207.6
[M+CH3COO]- 555.17193 227.2
[M+Na-2H]- 517.13275 205.7
[M]+ 496.15753 205.3
[M]- 496.15863 205.3
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.