CID 131752451

[5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C29H36O13
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+
InChIKey
PRTREKIVGSNQRM-IZZDOVSWSA-N
Compound name
[5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2156 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22288 237.2
[M+Na]+ 615.20482 236.4
[M-H]- 591.20832 241.1
[M+NH4]+ 610.24942 231.8
[M+K]+ 631.17876 238.0
[M+H-H2O]+ 575.21286 226.0
[M+HCOO]- 637.21380 238.9
[M+CH3COO]- 651.22945 250.7
[M+Na-2H]- 613.19027 259.5
[M]+ 592.21505 237.5
[M]- 592.21615 237.5
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.