CID 10843319

Ternatin c5

Structural Information

Molecular Formula
C36H43O25
SMILES
C1=C(C=C(C(=C1O[C@H]2[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=[O+]C5=CC(=CC(=C5C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)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/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1
InChIKey
WTWWJFYJOBVFTF-KTEHMMPASA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

875.20935 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.21663 268.8
[M+Na]+ 898.19857 270.3
[M+NH4]+ 893.24317 270.5
[M+K]+ 914.17251 276.8
[M-H]- 874.20207 265.0
[M+Na-2H]- 896.18402 294.0
[M]+ 875.20880 269.0
[M]- 875.20990 269.0
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

patents stripe