CID 5491738

Ambocin

Structural Information

Molecular Formula
C26H28O14
SMILES
C1[C@@]([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)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKey
UXJMURXRQMFKJC-JEQMPJCPSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1479 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15518 228.5
[M+Na]+ 587.13712 232.9
[M-H]- 563.14062 225.4
[M+NH4]+ 582.18172 230.3
[M+K]+ 603.11106 232.0
[M+H-H2O]+ 547.14516 219.6
[M+HCOO]- 609.14610 232.3
[M+CH3COO]- 623.16175 236.5
[M+Na-2H]- 585.12257 247.0
[M]+ 564.14735 236.7
[M]- 564.14845 236.7
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.