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 226.8
[M+Na]+ 591.24117 227.8
[M-H]- 567.24467 227.0
[M+NH4]+ 586.28577 235.6
[M+K]+ 607.21511 228.4
[M+H-H2O]+ 551.24921 226.6
[M+HCOO]- 613.25015 225.5
[M+CH3COO]- 627.26580 239.7
[M+Na-2H]- 589.22662 233.1
[M]+ 568.25140 221.2
[M]- 568.25250 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.