CID 514176

[nonahydroxy-oxo-(3,4,5-trihydroxyphenyl)[?]yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C45H34O21
SMILES
C1[C@@H]2[C@H](OC3=C1C(=CC(=C3C4C([C@H](CC5=C4C(=CC(=C5)O)O)C6=CC(=C(C(=C6OC7=CC(=CC(=C7O)O)C(=O)O2)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O
InChI
InChI=1S/C45H34O21/c46-17-1-13-2-18-19-10-29(55)38(59)39(60)43(19)63-30-8-16(7-28(54)37(30)58)44(61)64-31-11-20-21(47)12-23(49)33(42(20)65-40(31)14-3-24(50)35(56)25(51)4-14)34(32(13)22(48)9-17)41(18)66-45(62)15-5-26(52)36(57)27(53)6-15/h1,3-10,12,18,31,34,40-41,46-60H,2,11H2/t18-,31-,34?,40-,41?/m1/s1
InChIKey
JBSXOWFVTYNENM-WCMIFDFCSA-N
Compound name
[(9R,10R,25R)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18-trioxaheptacyclo[23.7.1.16,10.113,17.02,7.019,24.027,32]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27(32),28,30-dodecaen-33-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.15924 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.16652 280.2
[M+Na]+ 933.14846 289.6
[M-H]- 909.15196 279.1
[M+NH4]+ 928.19306 283.6
[M+K]+ 949.12240 276.5
[M+H-H2O]+ 893.15650 271.4
[M+HCOO]- 955.15744 284.5
[M+CH3COO]- 969.17309 286.9
[M+Na-2H]- 931.13391 295.3
[M]+ 910.15869 301.0
[M]- 910.15979 301.0
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

No patent data available for this compound.