CID 86574538

(dihydroxy-pentamethoxy-dimethyl-phenyl-[?]yl) acetate

Structural Information

Molecular Formula
C31H36O9
SMILES
C[C@@H]1[C@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@]1(C)O)OC(=O)C)OC)OC)O)OC)OC)OC)C4=CC=CC=C4
InChI
InChI=1S/C31H36O9/c1-16-23(18-12-10-9-11-13-18)19-14-22(36-5)28(38-7)29(39-8)25(19)24-20(30(31(16,3)34)40-17(2)32)15-21(35-4)27(37-6)26(24)33/h9-16,23,30,33-34H,1-8H3/t16-,23+,30+,31-/m1/s1
InChIKey
BTOAICDHNDLNJR-PYJDGZLDSA-N
Compound name
[(8S,9R,10R,11S)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-11-phenyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.23596 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24324 213.8
[M+Na]+ 575.22518 218.6
[M-H]- 551.22868 216.6
[M+NH4]+ 570.26978 217.2
[M+K]+ 591.19912 218.6
[M+H-H2O]+ 535.23322 207.8
[M+HCOO]- 597.23416 218.5
[M+CH3COO]- 611.24981 253.4
[M+Na-2H]- 573.21063 208.1
[M]+ 552.23541 218.1
[M]- 552.23651 218.1
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.