CID 3056766

Brn 0074397

Structural Information

Molecular Formula
C30H36O13
SMILES
CCCOC1=C(C=C(C=C1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
InChI
InChI=1S/C30H36O13/c1-4-5-38-28-19(36-2)6-13(7-20(28)37-3)22-14-8-17-18(41-12-40-17)9-15(14)27(16-11-39-29(35)23(16)22)43-30-26(34)25(33)24(32)21(10-31)42-30/h6-9,16,21-27,30-34H,4-5,10-12H2,1-3H3/t16-,21+,22+,23-,24+,25-,26+,27-,30-/m0/s1
InChIKey
HMBXYYWCEVNNLZ-TZGCRGLASA-N
Compound name
(5R,5aR,8aR,9R)-9-(3,5-dimethoxy-4-propoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.2156 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.22288 246.0
[M+Na]+ 627.20482 248.3
[M-H]- 603.20832 242.7
[M+NH4]+ 622.24942 247.4
[M+K]+ 643.17876 253.5
[M+H-H2O]+ 587.21286 230.4
[M+HCOO]- 649.21380 249.1
[M+CH3COO]- 663.22945 260.6
[M+Na-2H]- 625.19027 260.6
[M]+ 604.21505 251.9
[M]- 604.21615 251.9
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.