CID 74976974

Ygm 1b

Structural Information

Molecular Formula
C51H53O27
SMILES
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1
InChIKey
QROHSXUMSFREKB-UHFFFAOYSA-O
Compound name
[6-[2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1097.2775 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1098.2848 309.7
[M+Na]+ 1120.2667 312.1
[M+NH4]+ 1115.3113 312.5
[M+K]+ 1136.2407 317.0
[M-H]- 1096.2702 308.2
[M+Na-2H]- 1118.2522 336.6
[M]+ 1097.2770 311.5
[M]- 1097.2780 311.5
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.