CID 5274622

Threo-carolignan e

Structural Information

Molecular Formula
C40H42O13
SMILES
COC1=C(C=CC(=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O[C@@H](COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)[C@H](C4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40-/m0/s1
InChIKey
CXFBVHGWTGTGBR-QYQWMRSMSA-N
Compound name
3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

730.2625 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.26978 269.3
[M+Na]+ 753.25172 267.1
[M-H]- 729.25522 275.1
[M+NH4]+ 748.29632 261.7
[M+K]+ 769.22566 268.4
[M+H-H2O]+ 713.25976 255.0
[M+HCOO]- 775.26070 278.9
[M+CH3COO]- 789.27635 277.7
[M+Na-2H]- 751.23717 259.9
[M]+ 730.26195 279.3
[M]- 730.26305 279.3
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.