CID 10258907

Acon1_002177

Structural Information

Molecular Formula
C31H40O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)OC)O
InChI
InChI=1S/C31H40O16/c1-13-28(46-21(35)6-4-14-3-5-18(41-2)17(34)9-14)25(38)27(40)30(43-13)44-19-10-15(11-32)22-16(19)7-8-42-29(22)47-31-26(39)24(37)23(36)20(12-33)45-31/h3-10,13,16,19-20,22-34,36-40H,11-12H2,1-2H3/b6-4+/t13-,16-,19+,20+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31-/m0/s1
InChIKey
NGNMVXFBFBZQAG-TWJMZOPMSA-N
Compound name
[(2S,3R,4S,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

668.2316 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.238876 250.1
[M+Na]+ 691.220818 252.0
[M-H]- 667.224324 246.4
[M+NH4]+ 686.265423 250.9
[M+K]+ 707.194758 252.4
[M+H-H2O]+ 651.228860 241.7
[M+HCOO]- 713.229801 252.5
[M+CH3COO]- 727.245451 256.2
[M+Na-2H]- 689.206266 270.0
[M]+ 668.23105142 255.5
[M]- 668.23214858 255.5
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.