CID 122196584

Chembl3638289

Structural Information

Molecular Formula
C25H29NO7
SMILES
CNCC/C=C\1/C2=CC=CC=C2C[C@H](C3=CC=CC=C31)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H29NO7/c1-26-12-6-11-16-15-8-3-2-7-14(15)13-19(18-10-5-4-9-17(16)18)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h2-5,7-11,19-23,25-29H,6,12-13H2,1H3,(H,30,31)/b16-11-/t19-,20+,21+,22-,23+,25?/m1/s1
InChIKey
GJSVHHHXSHULEA-AGSOVYPUSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.1944 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.20168 210.4
[M+Na]+ 478.18362 217.8
[M+NH4]+ 473.22822 213.9
[M+K]+ 494.15756 214.4
[M-H]- 454.18712 212.8
[M+Na-2H]- 476.16907 209.7
[M]+ 455.19385 211.7
[M]- 455.19495 211.7
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.