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 238.8
[M+Na]+ 627.20482 246.4
[M+NH4]+ 622.24942 240.9
[M+K]+ 643.17876 250.6
[M-H]- 603.20832 245.0
[M+Na-2H]- 625.19027 254.7
[M]+ 604.21505 241.2
[M]- 604.21615 241.2
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.