CID 102444977

7-[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxychromen-4-one

Structural Information

Molecular Formula
C27H30O16
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C27H30O16/c1-38-25-20(34)17-13(31)5-10(6-14(17)41-24(25)9-2-3-11(29)12(30)4-9)40-27-23(37)21(35)19(33)16(43-27)8-39-26-22(36)18(32)15(7-28)42-26/h2-6,15-16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t15-,16+,18-,19+,21-,22+,23+,26+,27+/m0/s1
InChIKey
JJEZLDBGCYBPQK-SLJRIFGCSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 238.6
[M+Na]+ 633.14262 242.7
[M-H]- 609.14612 235.5
[M+NH4]+ 628.18722 240.4
[M+K]+ 649.11656 242.5
[M+H-H2O]+ 593.15066 231.3
[M+HCOO]- 655.15160 242.2
[M+CH3COO]- 669.16725 246.1
[M+Na-2H]- 631.12807 257.6
[M]+ 610.15285 246.6
[M]- 610.15395 246.6
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

No patent data available for this compound.