CID 73819536

Viniferol a

Structural Information

Molecular Formula
C56H42O12
SMILES
C1=CC(=CC=C1C2C3C(C(C4=C(C=C(C=C4O)O)C5C(OC6=CC(=CC3=C56)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=C2C(=CC1=C9C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
InChI
InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-48-39(21-37(64)23-42(48)67-56(50)28-7-15-33(60)16-8-28)49-45(26-3-11-31(58)12-4-26)51-41(66)24-43-52(54(51)53(44)49)46(29-17-34(61)19-35(62)18-29)55(68-43)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H
InChIKey
LSNFJDFYAZDWFX-UHFFFAOYSA-N
Compound name
10-(3,5-dihydroxyphenyl)-3,9,14,22-tetrakis(4-hydroxyphenyl)-8,23-dioxaheptacyclo[19.6.1.02,13.04,12.07,11.015,20.024,28]octacosa-1(28),4(12),5,7(11),15(20),16,18,24,26-nonaene-5,16,18,26-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

906.26764 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.27492 282.5
[M+Na]+ 929.25686 288.7
[M-H]- 905.26036 285.0
[M+NH4]+ 924.30146 286.0
[M+K]+ 945.23080 288.9
[M+H-H2O]+ 889.26490 278.0
[M+HCOO]- 951.26584 286.5
[M+CH3COO]- 965.28149 287.9
[M+Na-2H]- 927.24231 289.8
[M]+ 906.26709 297.5
[M]- 906.26819 297.5
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

patents stripe