CID 102316697

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

Structural Information

Molecular Formula
C29H34O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O
InChI
InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)43-12-7-14(31)18-16(8-12)44-26(27(40-3)21(18)34)11-4-5-13(30)15(6-11)39-2/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29+/m0/s1
InChIKey
XRBZVEJYLXCQTD-GGQHDFQOSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.1847 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.19198 243.7
[M+Na]+ 661.17392 247.7
[M-H]- 637.17742 239.6
[M+NH4]+ 656.21852 245.1
[M+K]+ 677.14786 242.4
[M+H-H2O]+ 621.18196 236.8
[M+HCOO]- 683.18290 246.9
[M+CH3COO]- 697.19855 250.8
[M+Na-2H]- 659.15937 267.0
[M]+ 638.18415 253.1
[M]- 638.18525 253.1
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.