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]+ 569.259226 226.8
[M+Na]+ 591.241168 227.8
[M-H]- 567.244674 227.0
[M+NH4]+ 586.285773 235.6
[M+K]+ 607.215108 228.4
[M+H-H2O]+ 551.249210 226.6
[M+HCOO]- 613.250151 225.5
[M+CH3COO]- 627.265801 239.7
[M+Na-2H]- 589.226616 233.1
[M]+ 568.25140142 221.2
[M]- 568.25249858 221.2
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.