CID 131752915

Vitilagin

Structural Information

Molecular Formula
C34H26O23
SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O1)O)O
InChI
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2
InChIKey
XPOXLICDNPVKBQ-UHFFFAOYSA-N
Compound name
[1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-10-(3,4,5-trihydroxybenzoyl)oxy-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

802.0865 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.093776 267.1
[M+Na]+ 825.075718 270.5
[M-H]- 801.079224 265.0
[M+NH4]+ 820.120323 268.4
[M+K]+ 841.049658 260.3
[M+H-H2O]+ 785.083760 260.2
[M+HCOO]- 847.084701 269.7
[M+CH3COO]- 861.100351 272.9
[M+Na-2H]- 823.061166 287.9
[M]+ 802.08595142 278.1
[M]- 802.08704858 278.1
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