CID 131752424

Musabalbisiane c

Structural Information

Molecular Formula
C28H40O12
SMILES
C/C=C(\C)/C(=O)O[C@@H]1CC[C@@]2([C@@]3(C[C@H](O[C@H]3O)C4=COC=C4)[C@@H](C[C@H]([C@@]2([C@]1(CC(=O)O)CO)CO)O)CO)CO
InChI
InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1
InChIKey
CPJNTZBFGMGXON-DFBMNNFESA-N
Compound name
2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(furan-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(E)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.25195 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.25923 219.2
[M+Na]+ 591.24117 218.7
[M+NH4]+ 586.28577 223.6
[M+K]+ 607.21511 217.7
[M-H]- 567.24467 216.7
[M+Na-2H]- 589.22662 217.7
[M]+ 568.25140 217.9
[M]- 568.25250 217.9
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.