CID 102153774

5-hydroxy-2-[3-hydroxy-4-methoxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxy-7-[(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=CC(=C3C(=C2)OC(=C(C3=O)OC)C4=CC(=C(C(=C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)OC)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)28(41-9)42-11-6-12(29)17-15(7-11)43-24(26(39-3)20(17)34)10-4-13(30)25(38-2)16(5-10)44-27-22(36)19(33)14(31)8-40-27/h4-7,9,14,18-19,21-23,27-33,35-37H,8H2,1-3H3/t9-,14+,18-,19-,21+,22+,23+,27-,28-/m0/s1
InChIKey
BBQHMWSDDYSPHQ-YXRJQCCISA-N
Compound name
5-hydroxy-2-[3-hydroxy-4-methoxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxy-7-[(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

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.17628 241.0
[M+Na]+ 647.15822 245.0
[M-H]- 623.16172 236.9
[M+NH4]+ 642.20282 242.5
[M+K]+ 663.13216 239.9
[M+H-H2O]+ 607.16626 234.2
[M+HCOO]- 669.16720 244.3
[M+CH3COO]- 683.18285 248.3
[M+Na-2H]- 645.14367 264.2
[M]+ 624.16845 250.4
[M]- 624.16955 250.4
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.