CID 102445430

Syzyginin b

Structural Information

Molecular Formula
C33H24O21
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C6C(=C(C=C5C(=O)O1)O)OC7=C(O6)C=C(C(=C7O)O)O)O)O)O
InChI
InChI=1S/C33H24O21/c34-10-1-7(2-11(35)19(10)39)30(45)54-29-24(44)33(48)51-16-6-49-31(46)9-4-14(38)25-28(50-15-5-13(37)21(41)23(43)26(15)52-25)18(9)17-8(32(47)53-27(16)29)3-12(36)20(40)22(17)42/h1-5,16,24,27,29,33-44,48H,6H2/t16-,24-,27-,29-,33-/m1/s1
InChIKey
MAXKGPWNOZDAPO-PMLMINKNSA-N
Compound name
[(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

756.081 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.08828 266.3
[M+Na]+ 779.07022 270.5
[M-H]- 755.07372 263.3
[M+NH4]+ 774.11482 268.2
[M+K]+ 795.04416 263.5
[M+H-H2O]+ 739.07826 261.6
[M+HCOO]- 801.07920 269.4
[M+CH3COO]- 815.09485 272.6
[M+Na-2H]- 777.05567 287.3
[M]+ 756.08045 281.0
[M]- 756.08155 281.0
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.