CID 3012903

6-((2r,4r,5r,6r)-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-5-hydroxy-7-methoxy-2-[4-((3s,4s,5r,6s)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-phenyl]-1-benzopyran-4-one

Structural Information

Molecular Formula
C28H32O13
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)C4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)[C@H]5C[C@H]([C@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C28H32O13/c1-38-16-8-18-21(25(35)22(16)17-7-14(32)23(33)19(9-29)40-17)13(31)6-15(39-18)11-2-4-12(5-3-11)28-27(37)26(36)24(34)20(10-30)41-28/h2-6,8,14,17,19-20,23-24,26-30,32-37H,7,9-10H2,1H3/t14-,17-,19-,20+,23-,24+,26-,27+,28?/m1/s1
InChIKey
XYAWIQGSNXWKTE-DTQGDSLNSA-N
Compound name
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-7-methoxy-2-[4-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.18427 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.19155 234.0
[M+Na]+ 599.17349 238.2
[M-H]- 575.17699 229.4
[M+NH4]+ 594.21809 235.5
[M+K]+ 615.14743 234.0
[M+H-H2O]+ 559.18153 225.7
[M+HCOO]- 621.18247 237.5
[M+CH3COO]- 635.19812 241.5
[M+Na-2H]- 597.15894 257.1
[M]+ 576.18372 244.6
[M]- 576.18482 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

literature stripe

Patent stripe

No patent data available for this compound.