CID 91820243

Ternatin c5(2-)

Structural Information

Molecular Formula
C36H42O25
SMILES
C1=C(C=C(C(=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C=C5C(=CC(=O)C=C5O4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,40,44-53H,6-9H2,(H,41,42)/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35?,36-/m1/s1
InChIKey
XNRIAHIPGVYXBH-RZTBVUPFSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

874.20154 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.20882 277.8
[M+Na]+ 897.19076 279.5
[M-H]- 873.19426 276.8
[M+NH4]+ 892.23536 279.3
[M+K]+ 913.16470 276.7
[M+H-H2O]+ 857.19880 274.8
[M+HCOO]- 919.19974 280.3
[M+CH3COO]- 933.21539 283.2
[M+Na-2H]- 895.17621 304.3
[M]+ 874.20099 285.9
[M]- 874.20209 285.9
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.