CID 59991336

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-15-19(33)22(36)24(38)26(43-15)40-7-16-20(34)23(37)25(39)27(44-16)42-14-5-13-17(21(35)18(14)32)11(31)4-12(41-13)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
IWVVVMUHPPYDFH-IJTBWITGSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

626.1483 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.15558 236.3
[M+Na]+ 649.13752 239.9
[M-H]- 625.14102 231.8
[M+NH4]+ 644.18212 237.6
[M+K]+ 665.11146 236.8
[M+H-H2O]+ 609.14556 229.9
[M+HCOO]- 671.14650 239.6
[M+CH3COO]- 685.16215 243.6
[M+Na-2H]- 647.12297 259.7
[M]+ 626.14775 244.6
[M]- 626.14885 244.6
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

patents stripe