CID 66554347

Iso-oenothein c

Structural Information

Molecular Formula
C34H24O22
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](OC([C@@H]2OC(=O)C3=CC(=C(C(=C3OC4=C(C=C5C6=C4OC(=O)C7=CC(=C(C(=C76)OC5=O)O)O)O)O)O)O)O)CO)O
InChI
InChI=1S/C34H24O22/c35-6-16-22(44)28(55-30(46)7-1-11(36)19(41)12(37)2-7)29(34(50)51-16)56-33(49)10-5-13(38)20(42)23(45)24(10)52-25-15(40)4-9-18-17-8(32(48)54-27(18)25)3-14(39)21(43)26(17)53-31(9)47/h1-5,16,22,28-29,34-45,50H,6H2/t16-,22-,28+,29-,34?/m1/s1
InChIKey
VPHSKHMZOVJSHM-DCDOHTAFSA-N
Compound name
[(3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

784.0759 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.08318 261.0
[M+Na]+ 807.06512 266.8
[M-H]- 783.06862 262.1
[M+NH4]+ 802.10972 264.8
[M+K]+ 823.03906 260.7
[M+H-H2O]+ 767.07316 257.2
[M+HCOO]- 829.07410 266.1
[M+CH3COO]- 843.08975 269.3
[M+Na-2H]- 805.05057 283.9
[M]+ 784.07535 280.8
[M]- 784.07645 280.8
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.