CID 101036023

2-[3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C28H32O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-8-17(32)20(35)22(37)27(40-8)43-25-13(30)4-10(5-14(25)31)24-26(44-28-23(38)21(36)18(33)9(2)41-28)19(34)16-12(29)6-11(39-3)7-15(16)42-24/h4-9,17-18,20-23,27-33,35-38H,1-3H3/t8-,9-,17-,18-,20+,21+,22+,23+,27-,28-/m0/s1
InChIKey
ROPSGBPJLGYBSZ-LZVVBHCVSA-N
Compound name
2-[3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.169 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.17628 239.4
[M+Na]+ 647.15822 243.8
[M-H]- 623.16172 235.5
[M+NH4]+ 642.20282 241.1
[M+K]+ 663.13216 238.8
[M+H-H2O]+ 607.16626 233.2
[M+HCOO]- 669.16720 243.0
[M+CH3COO]- 683.18285 247.0
[M+Na-2H]- 645.14367 263.4
[M]+ 624.16845 249.3
[M]- 624.16955 249.3
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.