CID 86575112

5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

Structural Information

Molecular Formula
C28H40O16
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3C(OC4CC(CC(C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C28H40O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-5,9,11,13,15-19,21-33,35-38H,6-8H2,1-2H3/t9-,11?,13?,15?,16-,17?,18-,19-,21+,22+,23+,24-,25?,26?,27?,28?/m1/s1
InChIKey
MGPYNPSTPHVGLZ-VJFOLPQPSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.2316 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23888 240.1
[M+Na]+ 655.22082 241.2
[M-H]- 631.22432 233.2
[M+NH4]+ 650.26542 239.9
[M+K]+ 671.19476 239.3
[M+H-H2O]+ 615.22886 233.6
[M+HCOO]- 677.22980 241.8
[M+CH3COO]- 691.24545 245.8
[M+Na-2H]- 653.20627 264.3
[M]+ 632.23105 242.2
[M]- 632.23215 242.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.