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 255.4
[M+Na]+ 807.06512 258.6
[M+NH4]+ 802.10972 258.0
[M+K]+ 823.03906 265.1
[M-H]- 783.06862 253.3
[M+Na-2H]- 805.05057 279.6
[M]+ 784.07535 256.3
[M]- 784.07645 256.3
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.