CID 5274621

Demethylcarolignan e

Structural Information

Molecular Formula
C39H40O13
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCCCC2=CC(=C(C=C2)O[C@@H](COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)[C@H](C4=CC(=C(C=C4)O)OC)O)O)O
InChI
InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t36-,39-/m0/s1
InChIKey
GSGRJWMOIKUHLN-DZOJLRKVSA-N
Compound name
3-[3-hydroxy-4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

716.2469 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.25418 264.9
[M+Na]+ 739.23612 262.7
[M-H]- 715.23962 269.6
[M+NH4]+ 734.28072 257.3
[M+K]+ 755.21006 263.6
[M+H-H2O]+ 699.24416 251.1
[M+HCOO]- 761.24510 273.4
[M+CH3COO]- 775.26075 273.6
[M+Na-2H]- 737.22157 255.7
[M]+ 716.24635 273.0
[M]- 716.24745 273.0
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.