CID 131750985

Syzyginin b

Structural Information

Molecular Formula
C33H24O21
SMILES
C1C2C(C(C(C(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
InChIKey
MAXKGPWNOZDAPO-UHFFFAOYSA-N
Compound name
(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

0
Patents

756.081 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.088276 266.3
[M+Na]+ 779.070218 270.5
[M-H]- 755.073724 263.3
[M+NH4]+ 774.114823 268.2
[M+K]+ 795.044158 263.5
[M+H-H2O]+ 739.078260 261.6
[M+HCOO]- 801.079201 269.4
[M+CH3COO]- 815.094851 272.6
[M+Na-2H]- 777.055666 287.3
[M]+ 756.08045142 281.0
[M]- 756.08154858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.