CID 475302

Kelletinin a

Structural Information

Molecular Formula
C40H32O15
SMILES
C1=CC(=CC=C1C(=O)OCC(C(C(COC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=C(C=C3)O)OC(=O)C4=CC=C(C=C4)O)OC(=O)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C40H32O15/c41-28-11-1-23(2-12-28)36(46)51-21-33(53-38(48)25-5-15-30(43)16-6-25)35(55-40(50)27-9-19-32(45)20-10-27)34(54-39(49)26-7-17-31(44)18-8-26)22-52-37(47)24-3-13-29(42)14-4-24/h1-20,33-35,41-45H,21-22H2
InChIKey
VWTLXEPPPUFDHF-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrakis[(4-hydroxybenzoyl)oxy]pentyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

752.17413 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.18141 252.6
[M+Na]+ 775.16335 259.3
[M-H]- 751.16685 258.3
[M+NH4]+ 770.20795 257.0
[M+K]+ 791.13729 245.4
[M+H-H2O]+ 735.17139 231.1
[M+HCOO]- 797.17233 258.4
[M+CH3COO]- 811.18798 275.9
[M+Na-2H]- 773.14880 275.6
[M]+ 752.17358 285.1
[M]- 752.17468 285.1
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.