CID 3056768

73839-74-4

Structural Information

Molecular Formula
C32H40O13
SMILES
CC(C)CCOC1=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/C32H40O13/c1-14(2)5-6-40-30-21(38-3)7-15(8-22(30)39-4)24-16-9-19-20(43-13-42-19)10-17(16)29(18-12-41-31(37)25(18)24)45-32-28(36)27(35)26(34)23(11-33)44-32/h7-10,14,18,23-29,32-36H,5-6,11-13H2,1-4H3/t18-,23+,24+,25-,26+,27-,28+,29-,32-/m0/s1
InChIKey
WJZGELLWXTXUGP-RQEQWCBGSA-N
Compound name
(5R,5aR,8aR,9R)-9-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.2469 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.25418 251.4
[M+Na]+ 655.23612 253.6
[M-H]- 631.23962 248.9
[M+NH4]+ 650.28072 253.1
[M+K]+ 671.21006 258.3
[M+H-H2O]+ 615.24416 245.4
[M+HCOO]- 677.24510 254.6
[M+CH3COO]- 691.26075 267.1
[M+Na-2H]- 653.22157 267.0
[M]+ 632.24635 259.7
[M]- 632.24745 259.7
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.